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/GII4-bc7c5e56/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GII4-bc7c5e56/inputs/seq.fa: 1 curr_seq: _CAUGUUAGAAAGCACACCGUCACUUGAAGAUUUUGCGAUGUCGUUGUUGCUGUUGGCAACAGCGGCAGCGGAAGCGUCGUUAGAGGCCAUCUUCAUUCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAUGUUAGAAAGCACACCGUCACUUGAAGAUUUUGCGAUGUCGUUGUUGCUGUUGGCAACAGCGGCAGCGGAAGCGUCGUUAGAGGCCAUCUUCAUUCAC 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/GII4-bc7c5e56/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GII4-bc7c5e56/inputs/seq.fa: 1 curr_seq: _CAUGUUAGAAAGCACACCGUCACUUGAAGAUUUUGCGAUGUCGUUGUUGCUGUUGGCAACAGCGGCAGCGGAAGCGUCGUUAGAGGCCAUCUUCAUUCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAUGUUAGAAAGCACACCGUCACUUGAAGAUUUUGCGAUGUCGUUGUUGCUGUUGGCAACAGCGGCAGCGGAAGCGUCGUUAGAGGCCAUCUUCAUUCAC 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/GII4-bc7c5e56/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GII4-bc7c5e56/inputs/seq.fa: 1 curr_seq: _CAUGUUAGAAAGCACACCGUCACUUGAAGAUUUUGCGAUGUCGUUGUUGCUGUUGGCAACAGCGGCAGCGGAAGCGUCGUUAGAGGCCAUCUUCAUUCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAUGUUAGAAAGCACACCGUCACUUGAAGAUUUUGCGAUGUCGUUGUUGCUGUUGGCAACAGCGGCAGCGGAAGCGUCGUUAGAGGCCAUCUUCAUUCAC 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/GII4-bc7c5e56/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GII4-bc7c5e56/inputs/seq.fa: 1 curr_seq: _CAUGUUAGAAAGCACACCGUCACUUGAAGAUUUUGCGAUGUCGUUGUUGCUGUUGGCAACAGCGGCAGCGGAAGCGUCGUUAGAGGCCAUCUUCAUUCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAUGUUAGAAAGCACACCGUCACUUGAAGAUUUUGCGAUGUCGUUGUUGCUGUUGGCAACAGCGGCAGCGGAAGCGUCGUUAGAGGCCAUCUUCAUUCAC 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/GII4-bc7c5e56/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GII4-bc7c5e56/inputs/seq.fa: 1 curr_seq: _CAUGUUAGAAAGCACACCGUCACUUGAAGAUUUUGCGAUGUCGUUGUUGCUGUUGGCAACAGCGGCAGCGGAAGCGUCGUUAGAGGCCAUCUUCAUUCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAUGUUAGAAAGCACACCGUCACUUGAAGAUUUUGCGAUGUCGUUGUUGCUGUUGGCAACAGCGGCAGCGGAAGCGUCGUUAGAGGCCAUCUUCAUUCAC 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/GII4-bc7c5e56/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GII4-bc7c5e56/inputs/seq.fa: 1 curr_seq: _CAUGUUAGAAAGCACACCGUCACUUGAAGAUUUUGCGAUGUCGUUGUUGCUGUUGGCAACAGCGGCAGCGGAAGCGUCGUUAGAGGCCAUCUUCAUUCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAUGUUAGAAAGCACACCGUCACUUGAAGAUUUUGCGAUGUCGUUGUUGCUGUUGGCAACAGCGGCAGCGGAAGCGUCGUUAGAGGCCAUCUUCAUUCAC 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/GII4-bc7c5e56/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GII4-bc7c5e56/inputs/seq.fa: 1 curr_seq: _CAUGUUAGAAAGCACACCGUCACUUGAAGAUUUUGCGAUGUCGUUGUUGCUGUUGGCAACAGCGGCAGCGGAAGCGUCGUUAGAGGCCAUCUUCAUUCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAUGUUAGAAAGCACACCGUCACUUGAAGAUUUUGCGAUGUCGUUGUUGCUGUUGGCAACAGCGGCAGCGGAAGCGUCGUUAGAGGCCAUCUUCAUUCAC 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/GII4-bc7c5e56/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GII4-bc7c5e56/inputs/seq.fa: 1 curr_seq: _CAUGUUAGAAAGCACACCGUCACUUGAAGAUUUUGCGAUGUCGUUGUUGCUGUUGGCAACAGCGGCAGCGGAAGCGUCGUUAGAGGCCAUCUUCAUUCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAUGUUAGAAAGCACACCGUCACUUGAAGAUUUUGCGAUGUCGUUGUUGCUGUUGGCAACAGCGGCAGCGGAAGCGUCGUUAGAGGCCAUCUUCAUUCAC 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/GII4-bc7c5e56/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GII4-bc7c5e56/inputs/seq.fa: 1 curr_seq: _CAUGUUAGAAAGCACACCGUCACUUGAAGAUUUUGCGAUGUCGUUGUUGCUGUUGGCAACAGCGGCAGCGGAAGCGUCGUUAGAGGCCAUCUUCAUUCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAUGUUAGAAAGCACACCGUCACUUGAAGAUUUUGCGAUGUCGUUGUUGCUGUUGGCAACAGCGGCAGCGGAAGCGUCGUUAGAGGCCAUCUUCAUUCAC 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/GII4-bc7c5e56/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/GII4-bc7c5e56/inputs/seq.fa: 1 curr_seq: _CAUGUUAGAAAGCACACCGUCACUUGAAGAUUUUGCGAUGUCGUUGUUGCUGUUGGCAACAGCGGCAGCGGAAGCGUCGUUAGAGGCCAUCUUCAUUCAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAUGUUAGAAAGCACACCGUCACUUGAAGAUUUUGCGAUGUCGUUGUUGCUGUUGGCAACAGCGGCAGCGGAAGCGUCGUUAGAGGCCAUCUUCAUUCAC 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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: -408.999723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.999723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.999723 (E_RNA) where: Base-Base interactions energy: -19.553 where: short stacking energy: -19.553 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -408.999723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.999723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.999723 (E_RNA) where: Base-Base interactions energy: -19.553 where: short stacking energy: -19.553 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -408.999723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.999723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.999723 (E_RNA) where: Base-Base interactions energy: -19.553 where: short stacking energy: -19.553 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -408.999723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.999723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.999723 (E_RNA) where: Base-Base interactions energy: -19.553 where: short stacking energy: -19.553 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -408.999723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.999723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.999723 (E_RNA) where: Base-Base interactions energy: -19.553 where: short stacking energy: -19.553 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -408.999723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.999723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.999723 (E_RNA) where: Base-Base interactions energy: -19.553 where: short stacking energy: -19.553 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -408.999723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.999723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.999723 (E_RNA) where: Base-Base interactions energy: -19.553 where: short stacking energy: -19.553 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -408.999723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.999723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.999723 (E_RNA) where: Base-Base interactions energy: -19.553 where: short stacking energy: -19.553 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -408.999723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.999723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.999723 (E_RNA) where: Base-Base interactions energy: -19.553 where: short stacking energy: -19.553 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -408.999723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.999723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.999723 (E_RNA) where: Base-Base interactions energy: -19.553 where: short stacking energy: -19.553 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -517.857648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.857648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.857648 (E_RNA) where: Base-Base interactions energy: -223.829 where: short stacking energy: -216.618 Base-Backbone interact. energy: -0.578 local terms energy: -293.450950 where: bonds (distance) C4'-P energy: -60.046 bonds (distance) P-C4' energy: -70.340 flat angles C4'-P-C4' energy: -62.159 flat angles P-C4'-P energy: -43.860 tors. eta vs tors. theta energy: -57.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -498.385158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.385158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.385158 (E_RNA) where: Base-Base interactions energy: -228.504 where: short stacking energy: -228.904 Base-Backbone interact. energy: 0.527 local terms energy: -270.408447 where: bonds (distance) C4'-P energy: -63.078 bonds (distance) P-C4' energy: -54.871 flat angles C4'-P-C4' energy: -57.425 flat angles P-C4'-P energy: -42.056 tors. eta vs tors. theta energy: -52.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -485.179458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.179458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.179458 (E_RNA) where: Base-Base interactions energy: -213.612 where: short stacking energy: -207.485 Base-Backbone interact. energy: 0.797 local terms energy: -272.364876 where: bonds (distance) C4'-P energy: -61.774 bonds (distance) P-C4' energy: -55.643 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -51.357 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -421.306921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.306921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.306921 (E_RNA) where: Base-Base interactions energy: -168.368 where: short stacking energy: -168.116 Base-Backbone interact. energy: -0.067 local terms energy: -252.872191 where: bonds (distance) C4'-P energy: -56.228 bonds (distance) P-C4' energy: -66.406 flat angles C4'-P-C4' energy: -57.316 flat angles P-C4'-P energy: -44.882 tors. eta vs tors. theta energy: -28.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -410.248380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.248380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.248380 (E_RNA) where: Base-Base interactions energy: -21.142 where: short stacking energy: -21.142 Base-Backbone interact. energy: -0.000 local terms energy: -389.106246 where: bonds (distance) C4'-P energy: -97.042 bonds (distance) P-C4' energy: -90.353 flat angles C4'-P-C4' energy: -73.126 flat angles P-C4'-P energy: -83.913 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -409.214319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.214319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.214319 (E_RNA) where: Base-Base interactions energy: -22.747 where: short stacking energy: -22.747 Base-Backbone interact. energy: -0.000 local terms energy: -386.467501 where: bonds (distance) C4'-P energy: -95.837 bonds (distance) P-C4' energy: -90.092 flat angles C4'-P-C4' energy: -72.110 flat angles P-C4'-P energy: -83.791 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -409.213454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.213454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.213454 (E_RNA) where: Base-Base interactions energy: -22.746 where: short stacking energy: -22.746 Base-Backbone interact. energy: -0.000 local terms energy: -386.467501 where: bonds (distance) C4'-P energy: -95.837 bonds (distance) P-C4' energy: -90.092 flat angles C4'-P-C4' energy: -72.110 flat angles P-C4'-P energy: -83.791 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -411.248139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.248139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.248139 (E_RNA) where: Base-Base interactions energy: -64.321 where: short stacking energy: -64.321 Base-Backbone interact. energy: -0.000 local terms energy: -346.926894 where: bonds (distance) C4'-P energy: -77.112 bonds (distance) P-C4' energy: -73.583 flat angles C4'-P-C4' energy: -73.470 flat angles P-C4'-P energy: -75.716 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -409.125661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.125661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.125661 (E_RNA) where: Base-Base interactions energy: -22.621 where: short stacking energy: -22.621 Base-Backbone interact. energy: -0.000 local terms energy: -386.504743 where: bonds (distance) C4'-P energy: -95.837 bonds (distance) P-C4' energy: -90.092 flat angles C4'-P-C4' energy: -72.110 flat angles P-C4'-P energy: -83.828 tors. eta vs tors. theta energy: -44.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -409.870055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.870055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.870055 (E_RNA) where: Base-Base interactions energy: -21.015 where: short stacking energy: -21.015 Base-Backbone interact. energy: -0.000 local terms energy: -388.855335 where: bonds (distance) C4'-P energy: -97.042 bonds (distance) P-C4' energy: -90.353 flat angles C4'-P-C4' energy: -72.838 flat angles P-C4'-P energy: -83.950 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -541.328844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.328844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.328844 (E_RNA) where: Base-Base interactions energy: -231.211 where: short stacking energy: -201.981 Base-Backbone interact. energy: -0.638 local terms energy: -309.480413 where: bonds (distance) C4'-P energy: -65.939 bonds (distance) P-C4' energy: -75.296 flat angles C4'-P-C4' energy: -66.310 flat angles P-C4'-P energy: -46.070 tors. eta vs tors. theta energy: -55.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -524.543456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.543456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.543456 (E_RNA) where: Base-Base interactions energy: -245.124 where: short stacking energy: -205.512 Base-Backbone interact. energy: -0.571 local terms energy: -278.848455 where: bonds (distance) C4'-P energy: -65.322 bonds (distance) P-C4' energy: -59.824 flat angles C4'-P-C4' energy: -72.355 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -456.399840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.399840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.399840 (E_RNA) where: Base-Base interactions energy: -208.495 where: short stacking energy: -160.547 Base-Backbone interact. energy: -1.626 local terms energy: -246.278686 where: bonds (distance) C4'-P energy: -65.999 bonds (distance) P-C4' energy: -70.818 flat angles C4'-P-C4' energy: -59.492 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -19.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -537.403584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.403584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.403584 (E_RNA) where: Base-Base interactions energy: -289.976 where: short stacking energy: -196.041 Base-Backbone interact. energy: -1.070 local terms energy: -246.357115 where: bonds (distance) C4'-P energy: -54.652 bonds (distance) P-C4' energy: -55.873 flat angles C4'-P-C4' energy: -60.035 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -463.686877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.686877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.686877 (E_RNA) where: Base-Base interactions energy: -223.998 where: short stacking energy: -160.340 Base-Backbone interact. energy: -1.350 local terms energy: -238.339381 where: bonds (distance) C4'-P energy: -57.850 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -64.671 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -365.193551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.193551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.193551 (E_RNA) where: Base-Base interactions energy: -138.753 where: short stacking energy: -130.379 Base-Backbone interact. energy: 1.422 local terms energy: -227.862465 where: bonds (distance) C4'-P energy: -66.536 bonds (distance) P-C4' energy: -63.999 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -10.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -396.356909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.356909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.356909 (E_RNA) where: Base-Base interactions energy: -192.895 where: short stacking energy: -133.430 Base-Backbone interact. energy: -0.785 local terms energy: -202.676962 where: bonds (distance) C4'-P energy: -54.915 bonds (distance) P-C4' energy: -56.055 flat angles C4'-P-C4' energy: -57.265 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -9.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -343.315752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.315752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.315752 (E_RNA) where: Base-Base interactions energy: -154.441 where: short stacking energy: -99.063 Base-Backbone interact. energy: -0.499 local terms energy: -188.375268 where: bonds (distance) C4'-P energy: -60.914 bonds (distance) P-C4' energy: -57.803 flat angles C4'-P-C4' energy: -52.191 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: 2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -297.718023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.718023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.718023 (E_RNA) where: Base-Base interactions energy: -113.306 where: short stacking energy: -92.677 Base-Backbone interact. energy: 1.493 local terms energy: -185.905083 where: bonds (distance) C4'-P energy: -53.781 bonds (distance) P-C4' energy: -69.128 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: 0.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -270.553754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.553754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.553754 (E_RNA) where: Base-Base interactions energy: -89.773 where: short stacking energy: -73.434 Base-Backbone interact. energy: -0.791 local terms energy: -179.989220 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -66.207 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: 7.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -593.813103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.813103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.813103 (E_RNA) where: Base-Base interactions energy: -310.061 where: short stacking energy: -235.926 Base-Backbone interact. energy: -0.396 local terms energy: -283.356386 where: bonds (distance) C4'-P energy: -65.823 bonds (distance) P-C4' energy: -58.036 flat angles C4'-P-C4' energy: -61.963 flat angles P-C4'-P energy: -41.277 tors. eta vs tors. theta energy: -56.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -637.542750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.542750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.542750 (E_RNA) where: Base-Base interactions energy: -349.973 where: short stacking energy: -213.987 Base-Backbone interact. energy: -0.956 local terms energy: -286.612872 where: bonds (distance) C4'-P energy: -52.209 bonds (distance) P-C4' energy: -67.996 flat angles C4'-P-C4' energy: -65.747 flat angles P-C4'-P energy: -47.752 tors. eta vs tors. theta energy: -52.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -567.679100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.679100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.679100 (E_RNA) where: Base-Base interactions energy: -317.236 where: short stacking energy: -198.380 Base-Backbone interact. energy: 0.990 local terms energy: -251.433166 where: bonds (distance) C4'-P energy: -59.132 bonds (distance) P-C4' energy: -62.201 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -511.977579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.977579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.977579 (E_RNA) where: Base-Base interactions energy: -278.447 where: short stacking energy: -160.209 Base-Backbone interact. energy: -1.767 local terms energy: -231.763714 where: bonds (distance) C4'-P energy: -57.375 bonds (distance) P-C4' energy: -60.319 flat angles C4'-P-C4' energy: -57.458 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -29.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -541.278602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.278602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.278602 (E_RNA) where: Base-Base interactions energy: -279.678 where: short stacking energy: -173.715 Base-Backbone interact. energy: -1.394 local terms energy: -260.205969 where: bonds (distance) C4'-P energy: -59.469 bonds (distance) P-C4' energy: -61.389 flat angles C4'-P-C4' energy: -56.940 flat angles P-C4'-P energy: -44.821 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -496.538192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.538192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.538192 (E_RNA) where: Base-Base interactions energy: -276.670 where: short stacking energy: -142.423 Base-Backbone interact. energy: -0.680 local terms energy: -219.187844 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -66.846 flat angles C4'-P-C4' energy: -55.554 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -27.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -392.832313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.832313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.832313 (E_RNA) where: Base-Base interactions energy: -182.456 where: short stacking energy: -112.523 Base-Backbone interact. energy: 0.859 local terms energy: -211.235821 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -61.257 flat angles C4'-P-C4' energy: -53.277 flat angles P-C4'-P energy: -40.818 tors. eta vs tors. theta energy: -15.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -364.594110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.594110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.594110 (E_RNA) where: Base-Base interactions energy: -167.512 where: short stacking energy: -89.201 Base-Backbone interact. energy: -0.540 local terms energy: -196.542963 where: bonds (distance) C4'-P energy: -61.042 bonds (distance) P-C4' energy: -60.359 flat angles C4'-P-C4' energy: -57.452 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: 10.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -294.133437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.133437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.133437 (E_RNA) where: Base-Base interactions energy: -124.187 where: short stacking energy: -81.241 Base-Backbone interact. energy: 1.724 local terms energy: -171.669807 where: bonds (distance) C4'-P energy: -60.892 bonds (distance) P-C4' energy: -62.914 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: 11.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -289.019777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.019777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.019777 (E_RNA) where: Base-Base interactions energy: -120.125 where: short stacking energy: -85.240 Base-Backbone interact. energy: 1.401 local terms energy: -170.295930 where: bonds (distance) C4'-P energy: -57.762 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: 11.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -608.468759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.468759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.468759 (E_RNA) where: Base-Base interactions energy: -320.854 where: short stacking energy: -214.956 Base-Backbone interact. energy: -0.704 local terms energy: -286.910432 where: bonds (distance) C4'-P energy: -62.288 bonds (distance) P-C4' energy: -70.957 flat angles C4'-P-C4' energy: -64.522 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -53.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -638.466277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.466277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.466277 (E_RNA) where: Base-Base interactions energy: -341.368 where: short stacking energy: -229.119 Base-Backbone interact. energy: 0.050 local terms energy: -297.148114 where: bonds (distance) C4'-P energy: -60.466 bonds (distance) P-C4' energy: -58.849 flat angles C4'-P-C4' energy: -67.699 flat angles P-C4'-P energy: -50.519 tors. eta vs tors. theta energy: -59.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -716.195979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.195979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.195979 (E_RNA) where: Base-Base interactions energy: -461.944 where: short stacking energy: -256.827 Base-Backbone interact. energy: 0.515 local terms energy: -254.766682 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -56.231 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -60.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -589.585612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.585612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.585612 (E_RNA) where: Base-Base interactions energy: -343.805 where: short stacking energy: -181.584 Base-Backbone interact. energy: -1.109 local terms energy: -244.671863 where: bonds (distance) C4'-P energy: -61.362 bonds (distance) P-C4' energy: -60.670 flat angles C4'-P-C4' energy: -62.492 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -29.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -490.943640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.943640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.943640 (E_RNA) where: Base-Base interactions energy: -256.204 where: short stacking energy: -155.116 Base-Backbone interact. energy: -0.545 local terms energy: -234.194684 where: bonds (distance) C4'-P energy: -55.553 bonds (distance) P-C4' energy: -63.387 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -554.173224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.173224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.173224 (E_RNA) where: Base-Base interactions energy: -330.852 where: short stacking energy: -157.351 Base-Backbone interact. energy: 0.847 local terms energy: -224.168336 where: bonds (distance) C4'-P energy: -56.951 bonds (distance) P-C4' energy: -60.232 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -406.258217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.258217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.258217 (E_RNA) where: Base-Base interactions energy: -205.232 where: short stacking energy: -124.952 Base-Backbone interact. energy: -1.262 local terms energy: -199.764409 where: bonds (distance) C4'-P energy: -53.371 bonds (distance) P-C4' energy: -55.614 flat angles C4'-P-C4' energy: -55.739 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -9.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -418.347886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.347886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.347886 (E_RNA) where: Base-Base interactions energy: -226.417 where: short stacking energy: -149.642 Base-Backbone interact. energy: 1.132 local terms energy: -193.062852 where: bonds (distance) C4'-P energy: -51.748 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -22.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -278.846403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.846403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.846403 (E_RNA) where: Base-Base interactions energy: -85.157 where: short stacking energy: -84.711 Base-Backbone interact. energy: 0.663 local terms energy: -194.352671 where: bonds (distance) C4'-P energy: -49.792 bonds (distance) P-C4' energy: -55.830 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -7.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -315.512361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.512361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.512361 (E_RNA) where: Base-Base interactions energy: -151.135 where: short stacking energy: -101.888 Base-Backbone interact. energy: -1.179 local terms energy: -163.198183 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -62.032 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: 5.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -600.297904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.297904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.297904 (E_RNA) where: Base-Base interactions energy: -302.864 where: short stacking energy: -216.827 Base-Backbone interact. energy: -0.519 local terms energy: -296.914907 where: bonds (distance) C4'-P energy: -59.853 bonds (distance) P-C4' energy: -72.686 flat angles C4'-P-C4' energy: -64.835 flat angles P-C4'-P energy: -42.652 tors. eta vs tors. theta energy: -56.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -653.520200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.520200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.520200 (E_RNA) where: Base-Base interactions energy: -360.649 where: short stacking energy: -208.226 Base-Backbone interact. energy: -1.933 local terms energy: -290.937810 where: bonds (distance) C4'-P energy: -55.869 bonds (distance) P-C4' energy: -70.323 flat angles C4'-P-C4' energy: -65.840 flat angles P-C4'-P energy: -44.087 tors. eta vs tors. theta energy: -54.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -679.911829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.911829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.911829 (E_RNA) where: Base-Base interactions energy: -397.639 where: short stacking energy: -206.594 Base-Backbone interact. energy: -1.579 local terms energy: -280.694278 where: bonds (distance) C4'-P energy: -59.199 bonds (distance) P-C4' energy: -59.393 flat angles C4'-P-C4' energy: -67.235 flat angles P-C4'-P energy: -37.011 tors. eta vs tors. theta energy: -57.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -647.177611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.177611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.177611 (E_RNA) where: Base-Base interactions energy: -389.183 where: short stacking energy: -204.884 Base-Backbone interact. energy: -3.443 local terms energy: -254.551514 where: bonds (distance) C4'-P energy: -54.000 bonds (distance) P-C4' energy: -57.969 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -49.862 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -659.460219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.460219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.460219 (E_RNA) where: Base-Base interactions energy: -393.409 where: short stacking energy: -174.218 Base-Backbone interact. energy: -2.382 local terms energy: -263.668957 where: bonds (distance) C4'-P energy: -54.975 bonds (distance) P-C4' energy: -65.099 flat angles C4'-P-C4' energy: -60.432 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -473.222242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.222242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.222242 (E_RNA) where: Base-Base interactions energy: -257.024 where: short stacking energy: -149.839 Base-Backbone interact. energy: 0.707 local terms energy: -216.905221 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -56.111 flat angles C4'-P-C4' energy: -67.038 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -23.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -473.589241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.589241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.589241 (E_RNA) where: Base-Base interactions energy: -251.738 where: short stacking energy: -135.422 Base-Backbone interact. energy: 1.300 local terms energy: -223.150546 where: bonds (distance) C4'-P energy: -58.401 bonds (distance) P-C4' energy: -61.245 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -30.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -415.476146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.476146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.476146 (E_RNA) where: Base-Base interactions energy: -215.694 where: short stacking energy: -110.878 Base-Backbone interact. energy: -0.468 local terms energy: -199.314787 where: bonds (distance) C4'-P energy: -56.073 bonds (distance) P-C4' energy: -63.572 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -2.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -289.356153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.356153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.356153 (E_RNA) where: Base-Base interactions energy: -102.599 where: short stacking energy: -69.267 Base-Backbone interact. energy: 0.465 local terms energy: -187.221752 where: bonds (distance) C4'-P energy: -53.340 bonds (distance) P-C4' energy: -60.628 flat angles C4'-P-C4' energy: -48.540 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: 7.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -326.672325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.672325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.672325 (E_RNA) where: Base-Base interactions energy: -137.925 where: short stacking energy: -109.928 Base-Backbone interact. energy: -0.810 local terms energy: -187.938018 where: bonds (distance) C4'-P energy: -54.695 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -51.142 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -2.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -674.770385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.770385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.770385 (E_RNA) where: Base-Base interactions energy: -380.652 where: short stacking energy: -219.767 Base-Backbone interact. energy: -0.457 local terms energy: -293.661584 where: bonds (distance) C4'-P energy: -65.317 bonds (distance) P-C4' energy: -69.753 flat angles C4'-P-C4' energy: -62.356 flat angles P-C4'-P energy: -40.756 tors. eta vs tors. theta energy: -55.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -711.203464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.203464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.203464 (E_RNA) where: Base-Base interactions energy: -428.133 where: short stacking energy: -234.633 Base-Backbone interact. energy: -2.054 local terms energy: -281.016234 where: bonds (distance) C4'-P energy: -57.794 bonds (distance) P-C4' energy: -60.357 flat angles C4'-P-C4' energy: -62.077 flat angles P-C4'-P energy: -42.798 tors. eta vs tors. theta energy: -57.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -655.560951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.560951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.560951 (E_RNA) where: Base-Base interactions energy: -382.682 where: short stacking energy: -219.106 Base-Backbone interact. energy: -0.411 local terms energy: -272.468864 where: bonds (distance) C4'-P energy: -62.315 bonds (distance) P-C4' energy: -66.632 flat angles C4'-P-C4' energy: -57.280 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -53.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -644.234413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.234413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.234413 (E_RNA) where: Base-Base interactions energy: -384.168 where: short stacking energy: -201.052 Base-Backbone interact. energy: -0.710 local terms energy: -259.356305 where: bonds (distance) C4'-P energy: -58.174 bonds (distance) P-C4' energy: -55.418 flat angles C4'-P-C4' energy: -57.065 flat angles P-C4'-P energy: -39.598 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -624.013492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.013492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.013492 (E_RNA) where: Base-Base interactions energy: -362.703 where: short stacking energy: -209.784 Base-Backbone interact. energy: -0.445 local terms energy: -260.865442 where: bonds (distance) C4'-P energy: -63.998 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -63.256 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -546.762613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.762613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.762613 (E_RNA) where: Base-Base interactions energy: -316.458 where: short stacking energy: -162.489 Base-Backbone interact. energy: -1.823 local terms energy: -228.481570 where: bonds (distance) C4'-P energy: -61.521 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -54.531 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -31.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -436.809875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.809875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.809875 (E_RNA) where: Base-Base interactions energy: -241.221 where: short stacking energy: -137.462 Base-Backbone interact. energy: -1.021 local terms energy: -194.568069 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -51.716 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -16.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -391.369764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.369764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.369764 (E_RNA) where: Base-Base interactions energy: -191.290 where: short stacking energy: -108.552 Base-Backbone interact. energy: -1.078 local terms energy: -199.001934 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -60.845 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -4.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -299.793277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.793277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.793277 (E_RNA) where: Base-Base interactions energy: -116.049 where: short stacking energy: -94.669 Base-Backbone interact. energy: -1.241 local terms energy: -182.502801 where: bonds (distance) C4'-P energy: -49.297 bonds (distance) P-C4' energy: -59.438 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -0.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -307.254773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.254773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.254773 (E_RNA) where: Base-Base interactions energy: -142.322 where: short stacking energy: -91.235 Base-Backbone interact. energy: -2.031 local terms energy: -162.901948 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -60.888 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -5.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -806.391678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.391678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.391678 (E_RNA) where: Base-Base interactions energy: -495.714 where: short stacking energy: -251.433 Base-Backbone interact. energy: -2.895 local terms energy: -307.782575 where: bonds (distance) C4'-P energy: -66.326 bonds (distance) P-C4' energy: -69.785 flat angles C4'-P-C4' energy: -50.276 flat angles P-C4'-P energy: -47.912 tors. eta vs tors. theta energy: -73.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -702.519077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.519077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.519077 (E_RNA) where: Base-Base interactions energy: -411.365 where: short stacking energy: -228.094 Base-Backbone interact. energy: -1.464 local terms energy: -289.690687 where: bonds (distance) C4'-P energy: -58.620 bonds (distance) P-C4' energy: -71.141 flat angles C4'-P-C4' energy: -69.993 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -718.327418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.327418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.327418 (E_RNA) where: Base-Base interactions energy: -422.736 where: short stacking energy: -215.978 Base-Backbone interact. energy: -0.906 local terms energy: -294.685414 where: bonds (distance) C4'-P energy: -64.765 bonds (distance) P-C4' energy: -69.696 flat angles C4'-P-C4' energy: -70.562 flat angles P-C4'-P energy: -44.807 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -715.066399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.066399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.066399 (E_RNA) where: Base-Base interactions energy: -447.754 where: short stacking energy: -226.915 Base-Backbone interact. energy: -1.425 local terms energy: -265.886868 where: bonds (distance) C4'-P energy: -54.062 bonds (distance) P-C4' energy: -60.354 flat angles C4'-P-C4' energy: -62.293 flat angles P-C4'-P energy: -46.161 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -608.212772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.212772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.212772 (E_RNA) where: Base-Base interactions energy: -363.578 where: short stacking energy: -181.162 Base-Backbone interact. energy: -2.107 local terms energy: -242.526962 where: bonds (distance) C4'-P energy: -55.722 bonds (distance) P-C4' energy: -59.311 flat angles C4'-P-C4' energy: -59.617 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -533.864220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.864220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.864220 (E_RNA) where: Base-Base interactions energy: -294.215 where: short stacking energy: -139.621 Base-Backbone interact. energy: 0.838 local terms energy: -240.487305 where: bonds (distance) C4'-P energy: -64.926 bonds (distance) P-C4' energy: -54.768 flat angles C4'-P-C4' energy: -60.593 flat angles P-C4'-P energy: -38.912 tors. eta vs tors. theta energy: -21.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -471.796026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.796026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.796026 (E_RNA) where: Base-Base interactions energy: -248.697 where: short stacking energy: -160.239 Base-Backbone interact. energy: -0.657 local terms energy: -222.442754 where: bonds (distance) C4'-P energy: -59.525 bonds (distance) P-C4' energy: -64.753 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -409.610751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.610751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.610751 (E_RNA) where: Base-Base interactions energy: -232.642 where: short stacking energy: -121.407 Base-Backbone interact. energy: -2.446 local terms energy: -174.522602 where: bonds (distance) C4'-P energy: -60.157 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -7.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -304.194820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.194820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.194820 (E_RNA) where: Base-Base interactions energy: -134.632 where: short stacking energy: -112.535 Base-Backbone interact. energy: -1.939 local terms energy: -167.623766 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -65.296 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: 6.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -274.360160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.360160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.360160 (E_RNA) where: Base-Base interactions energy: -90.553 where: short stacking energy: -78.574 Base-Backbone interact. energy: 3.292 local terms energy: -187.098390 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -61.424 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: 5.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -833.036833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.036833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.036833 (E_RNA) where: Base-Base interactions energy: -533.777 where: short stacking energy: -257.759 Base-Backbone interact. energy: -2.176 local terms energy: -297.083364 where: bonds (distance) C4'-P energy: -70.301 bonds (distance) P-C4' energy: -67.150 flat angles C4'-P-C4' energy: -59.305 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -65.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -742.040324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.040324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.040324 (E_RNA) where: Base-Base interactions energy: -449.549 where: short stacking energy: -222.795 Base-Backbone interact. energy: -3.653 local terms energy: -288.839216 where: bonds (distance) C4'-P energy: -72.258 bonds (distance) P-C4' energy: -66.862 flat angles C4'-P-C4' energy: -70.137 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -721.558523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.558523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.558523 (E_RNA) where: Base-Base interactions energy: -426.308 where: short stacking energy: -208.987 Base-Backbone interact. energy: -1.458 local terms energy: -293.792601 where: bonds (distance) C4'-P energy: -67.431 bonds (distance) P-C4' energy: -64.964 flat angles C4'-P-C4' energy: -62.455 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -61.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -725.913266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.913266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.913266 (E_RNA) where: Base-Base interactions energy: -453.754 where: short stacking energy: -228.667 Base-Backbone interact. energy: 1.112 local terms energy: -273.270909 where: bonds (distance) C4'-P energy: -53.020 bonds (distance) P-C4' energy: -58.395 flat angles C4'-P-C4' energy: -68.884 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -62.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -632.000771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.000771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.000771 (E_RNA) where: Base-Base interactions energy: -378.909 where: short stacking energy: -207.669 Base-Backbone interact. energy: -0.534 local terms energy: -252.557699 where: bonds (distance) C4'-P energy: -50.392 bonds (distance) P-C4' energy: -62.956 flat angles C4'-P-C4' energy: -64.168 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -625.545542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.545542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.545542 (E_RNA) where: Base-Base interactions energy: -375.917 where: short stacking energy: -181.730 Base-Backbone interact. energy: -0.057 local terms energy: -249.571454 where: bonds (distance) C4'-P energy: -56.884 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -65.406 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -519.733438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.733438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.733438 (E_RNA) where: Base-Base interactions energy: -297.210 where: short stacking energy: -146.533 Base-Backbone interact. energy: 1.384 local terms energy: -223.908067 where: bonds (distance) C4'-P energy: -49.165 bonds (distance) P-C4' energy: -59.559 flat angles C4'-P-C4' energy: -59.923 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -30.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -403.313418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.313418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.313418 (E_RNA) where: Base-Base interactions energy: -206.086 where: short stacking energy: -122.954 Base-Backbone interact. energy: -2.904 local terms energy: -194.323289 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -64.410 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -16.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -281.351911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.351911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.351911 (E_RNA) where: Base-Base interactions energy: -99.291 where: short stacking energy: -76.380 Base-Backbone interact. energy: -0.187 local terms energy: -181.873381 where: bonds (distance) C4'-P energy: -58.263 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: 0.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -272.014927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.014927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.014927 (E_RNA) where: Base-Base interactions energy: -117.897 where: short stacking energy: -86.705 Base-Backbone interact. energy: 1.484 local terms energy: -155.601959 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -50.395 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: 0.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -908.454210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.454210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.454210 (E_RNA) where: Base-Base interactions energy: -588.613 where: short stacking energy: -277.007 Base-Backbone interact. energy: -0.100 local terms energy: -319.741090 where: bonds (distance) C4'-P energy: -68.226 bonds (distance) P-C4' energy: -71.476 flat angles C4'-P-C4' energy: -62.134 flat angles P-C4'-P energy: -42.620 tors. eta vs tors. theta energy: -75.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -756.762661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.762661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.762661 (E_RNA) where: Base-Base interactions energy: -456.071 where: short stacking energy: -227.209 Base-Backbone interact. energy: 0.209 local terms energy: -300.900004 where: bonds (distance) C4'-P energy: -68.333 bonds (distance) P-C4' energy: -63.199 flat angles C4'-P-C4' energy: -67.589 flat angles P-C4'-P energy: -41.554 tors. eta vs tors. theta energy: -60.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -736.969807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.969807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.969807 (E_RNA) where: Base-Base interactions energy: -466.932 where: short stacking energy: -226.310 Base-Backbone interact. energy: -0.820 local terms energy: -269.218425 where: bonds (distance) C4'-P energy: -53.284 bonds (distance) P-C4' energy: -56.739 flat angles C4'-P-C4' energy: -59.404 flat angles P-C4'-P energy: -47.637 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -720.141197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.141197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.141197 (E_RNA) where: Base-Base interactions energy: -428.617 where: short stacking energy: -207.708 Base-Backbone interact. energy: 2.919 local terms energy: -294.443588 where: bonds (distance) C4'-P energy: -63.161 bonds (distance) P-C4' energy: -59.334 flat angles C4'-P-C4' energy: -67.719 flat angles P-C4'-P energy: -44.990 tors. eta vs tors. theta energy: -59.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -651.487370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.487370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.487370 (E_RNA) where: Base-Base interactions energy: -412.626 where: short stacking energy: -180.368 Base-Backbone interact. energy: -2.567 local terms energy: -236.294465 where: bonds (distance) C4'-P energy: -57.365 bonds (distance) P-C4' energy: -57.717 flat angles C4'-P-C4' energy: -55.343 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -692.807859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.807859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.807859 (E_RNA) where: Base-Base interactions energy: -444.003 where: short stacking energy: -218.291 Base-Backbone interact. energy: 1.269 local terms energy: -250.073927 where: bonds (distance) C4'-P energy: -56.263 bonds (distance) P-C4' energy: -57.692 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -57.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -478.718527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.718527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.718527 (E_RNA) where: Base-Base interactions energy: -258.203 where: short stacking energy: -139.100 Base-Backbone interact. energy: -0.570 local terms energy: -219.945362 where: bonds (distance) C4'-P energy: -54.649 bonds (distance) P-C4' energy: -61.522 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -404.807684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.807684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.807684 (E_RNA) where: Base-Base interactions energy: -198.403 where: short stacking energy: -111.647 Base-Backbone interact. energy: -0.342 local terms energy: -206.062709 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -70.470 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -10.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -302.767241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.767241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.767241 (E_RNA) where: Base-Base interactions energy: -111.131 where: short stacking energy: -87.186 Base-Backbone interact. energy: -0.279 local terms energy: -191.356303 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -64.831 flat angles C4'-P-C4' energy: -53.683 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: 1.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -285.477037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.477037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.477037 (E_RNA) where: Base-Base interactions energy: -96.873 where: short stacking energy: -75.954 Base-Backbone interact. energy: -1.424 local terms energy: -187.179692 where: bonds (distance) C4'-P energy: -54.025 bonds (distance) P-C4' energy: -60.124 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: 10.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -899.169010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.169010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.169010 (E_RNA) where: Base-Base interactions energy: -583.171 where: short stacking energy: -278.705 Base-Backbone interact. energy: -1.668 local terms energy: -314.329991 where: bonds (distance) C4'-P energy: -65.565 bonds (distance) P-C4' energy: -54.620 flat angles C4'-P-C4' energy: -69.598 flat angles P-C4'-P energy: -47.476 tors. eta vs tors. theta energy: -77.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -752.887176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.887176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.887176 (E_RNA) where: Base-Base interactions energy: -452.653 where: short stacking energy: -252.708 Base-Backbone interact. energy: 1.282 local terms energy: -301.516930 where: bonds (distance) C4'-P energy: -67.617 bonds (distance) P-C4' energy: -69.224 flat angles C4'-P-C4' energy: -63.459 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -65.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -737.774440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.774440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.774440 (E_RNA) where: Base-Base interactions energy: -486.275 where: short stacking energy: -208.160 Base-Backbone interact. energy: -1.591 local terms energy: -249.909126 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -54.760 flat angles C4'-P-C4' energy: -60.751 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -53.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -755.922808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.922808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.922808 (E_RNA) where: Base-Base interactions energy: -469.547 where: short stacking energy: -242.461 Base-Backbone interact. energy: -0.958 local terms energy: -285.417444 where: bonds (distance) C4'-P energy: -59.625 bonds (distance) P-C4' energy: -68.835 flat angles C4'-P-C4' energy: -59.288 flat angles P-C4'-P energy: -41.630 tors. eta vs tors. theta energy: -56.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -618.503224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.503224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.503224 (E_RNA) where: Base-Base interactions energy: -389.734 where: short stacking energy: -196.573 Base-Backbone interact. energy: -1.138 local terms energy: -227.631065 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -57.582 flat angles C4'-P-C4' energy: -57.420 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -699.899476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.899476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.899476 (E_RNA) where: Base-Base interactions energy: -428.472 where: short stacking energy: -222.220 Base-Backbone interact. energy: -1.070 local terms energy: -270.358115 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -57.934 flat angles C4'-P-C4' energy: -57.498 flat angles P-C4'-P energy: -45.884 tors. eta vs tors. theta energy: -58.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -449.976006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.976006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.976006 (E_RNA) where: Base-Base interactions energy: -244.608 where: short stacking energy: -140.905 Base-Backbone interact. energy: -1.229 local terms energy: -204.139261 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -60.177 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -19.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -394.682081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.682081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.682081 (E_RNA) where: Base-Base interactions energy: -200.900 where: short stacking energy: -136.359 Base-Backbone interact. energy: 0.851 local terms energy: -194.633048 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -61.754 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -8.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -299.769174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.769174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.769174 (E_RNA) where: Base-Base interactions energy: -116.632 where: short stacking energy: -77.735 Base-Backbone interact. energy: -2.573 local terms energy: -180.564667 where: bonds (distance) C4'-P energy: -56.465 bonds (distance) P-C4' energy: -53.493 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: 1.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -300.147257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.147257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.147257 (E_RNA) where: Base-Base interactions energy: -140.556 where: short stacking energy: -71.362 Base-Backbone interact. energy: 5.092 local terms energy: -164.683665 where: bonds (distance) C4'-P energy: -48.030 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: 15.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -903.971395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.971395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.971395 (E_RNA) where: Base-Base interactions energy: -594.470 where: short stacking energy: -251.881 Base-Backbone interact. energy: -1.658 local terms energy: -307.843705 where: bonds (distance) C4'-P energy: -70.566 bonds (distance) P-C4' energy: -63.429 flat angles C4'-P-C4' energy: -67.295 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -68.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -722.286647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.286647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.286647 (E_RNA) where: Base-Base interactions energy: -421.188 where: short stacking energy: -232.903 Base-Backbone interact. energy: 0.280 local terms energy: -301.378751 where: bonds (distance) C4'-P energy: -70.728 bonds (distance) P-C4' energy: -66.119 flat angles C4'-P-C4' energy: -63.891 flat angles P-C4'-P energy: -45.813 tors. eta vs tors. theta energy: -54.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -760.034145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.034145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.034145 (E_RNA) where: Base-Base interactions energy: -478.055 where: short stacking energy: -216.237 Base-Backbone interact. energy: 0.277 local terms energy: -282.255274 where: bonds (distance) C4'-P energy: -58.455 bonds (distance) P-C4' energy: -67.047 flat angles C4'-P-C4' energy: -67.856 flat angles P-C4'-P energy: -42.022 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -728.084599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.084599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.084599 (E_RNA) where: Base-Base interactions energy: -442.699 where: short stacking energy: -188.678 Base-Backbone interact. energy: -1.470 local terms energy: -283.915675 where: bonds (distance) C4'-P energy: -64.657 bonds (distance) P-C4' energy: -65.213 flat angles C4'-P-C4' energy: -71.380 flat angles P-C4'-P energy: -43.392 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -625.381092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.381092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.381092 (E_RNA) where: Base-Base interactions energy: -386.853 where: short stacking energy: -169.747 Base-Backbone interact. energy: -1.504 local terms energy: -237.023742 where: bonds (distance) C4'-P energy: -56.972 bonds (distance) P-C4' energy: -61.536 flat angles C4'-P-C4' energy: -59.601 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -642.967961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.967961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.967961 (E_RNA) where: Base-Base interactions energy: -393.508 where: short stacking energy: -180.869 Base-Backbone interact. energy: -0.884 local terms energy: -248.576044 where: bonds (distance) C4'-P energy: -57.385 bonds (distance) P-C4' energy: -56.813 flat angles C4'-P-C4' energy: -61.000 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -500.602837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.602837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.602837 (E_RNA) where: Base-Base interactions energy: -288.345 where: short stacking energy: -153.196 Base-Backbone interact. energy: 1.990 local terms energy: -214.247807 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -56.083 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -20.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -388.570951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.570951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.570951 (E_RNA) where: Base-Base interactions energy: -168.995 where: short stacking energy: -110.850 Base-Backbone interact. energy: -0.641 local terms energy: -218.935384 where: bonds (distance) C4'-P energy: -55.778 bonds (distance) P-C4' energy: -64.545 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -332.013154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.013154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.013154 (E_RNA) where: Base-Base interactions energy: -135.852 where: short stacking energy: -87.504 Base-Backbone interact. energy: -2.897 local terms energy: -193.263435 where: bonds (distance) C4'-P energy: -62.384 bonds (distance) P-C4' energy: -58.630 flat angles C4'-P-C4' energy: -51.468 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: 8.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -270.958912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.958912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.958912 (E_RNA) where: Base-Base interactions energy: -103.296 where: short stacking energy: -80.312 Base-Backbone interact. energy: 0.708 local terms energy: -168.370651 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -54.918 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: 5.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -892.715491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.715491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.715491 (E_RNA) where: Base-Base interactions energy: -591.869 where: short stacking energy: -264.346 Base-Backbone interact. energy: 0.294 local terms energy: -301.140339 where: bonds (distance) C4'-P energy: -55.988 bonds (distance) P-C4' energy: -68.043 flat angles C4'-P-C4' energy: -64.933 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -72.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -777.102004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.102004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.102004 (E_RNA) where: Base-Base interactions energy: -485.494 where: short stacking energy: -252.646 Base-Backbone interact. energy: -0.473 local terms energy: -291.134730 where: bonds (distance) C4'-P energy: -60.946 bonds (distance) P-C4' energy: -54.638 flat angles C4'-P-C4' energy: -63.574 flat angles P-C4'-P energy: -44.378 tors. eta vs tors. theta energy: -67.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -808.358911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.358911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.358911 (E_RNA) where: Base-Base interactions energy: -531.618 where: short stacking energy: -241.115 Base-Backbone interact. energy: -0.257 local terms energy: -276.484340 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -54.446 flat angles C4'-P-C4' energy: -56.244 flat angles P-C4'-P energy: -50.714 tors. eta vs tors. theta energy: -62.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -714.784573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.784573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.784573 (E_RNA) where: Base-Base interactions energy: -455.266 where: short stacking energy: -223.757 Base-Backbone interact. energy: -1.581 local terms energy: -257.937770 where: bonds (distance) C4'-P energy: -51.307 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -69.110 flat angles P-C4'-P energy: -41.020 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -674.944915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.944915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.944915 (E_RNA) where: Base-Base interactions energy: -415.154 where: short stacking energy: -187.289 Base-Backbone interact. energy: -4.703 local terms energy: -255.088078 where: bonds (distance) C4'-P energy: -50.182 bonds (distance) P-C4' energy: -64.087 flat angles C4'-P-C4' energy: -66.493 flat angles P-C4'-P energy: -38.633 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -682.104845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.104845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.104845 (E_RNA) where: Base-Base interactions energy: -432.897 where: short stacking energy: -210.466 Base-Backbone interact. energy: -1.556 local terms energy: -247.652153 where: bonds (distance) C4'-P energy: -50.623 bonds (distance) P-C4' energy: -59.134 flat angles C4'-P-C4' energy: -57.603 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -52.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -505.326319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.326319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.326319 (E_RNA) where: Base-Base interactions energy: -283.856 where: short stacking energy: -136.668 Base-Backbone interact. energy: -2.404 local terms energy: -219.066954 where: bonds (distance) C4'-P energy: -56.909 bonds (distance) P-C4' energy: -63.191 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -17.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -373.936800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.936800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.936800 (E_RNA) where: Base-Base interactions energy: -174.850 where: short stacking energy: -119.560 Base-Backbone interact. energy: 0.160 local terms energy: -199.245904 where: bonds (distance) C4'-P energy: -57.367 bonds (distance) P-C4' energy: -58.157 flat angles C4'-P-C4' energy: -56.607 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -6.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -343.555583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.555583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.555583 (E_RNA) where: Base-Base interactions energy: -158.961 where: short stacking energy: -109.015 Base-Backbone interact. energy: -0.075 local terms energy: -184.519588 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -58.624 flat angles C4'-P-C4' energy: -47.440 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: 2.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -258.007433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.007433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.007433 (E_RNA) where: Base-Base interactions energy: -80.058 where: short stacking energy: -67.642 Base-Backbone interact. energy: -0.424 local terms energy: -177.525204 where: bonds (distance) C4'-P energy: -59.810 bonds (distance) P-C4' energy: -53.650 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: 10.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -904.012230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.012230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.012230 (E_RNA) where: Base-Base interactions energy: -603.141 where: short stacking energy: -276.409 Base-Backbone interact. energy: -1.001 local terms energy: -299.870862 where: bonds (distance) C4'-P energy: -59.338 bonds (distance) P-C4' energy: -62.839 flat angles C4'-P-C4' energy: -67.757 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -78.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -784.730348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.730348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.730348 (E_RNA) where: Base-Base interactions energy: -488.519 where: short stacking energy: -263.390 Base-Backbone interact. energy: -1.342 local terms energy: -294.869446 where: bonds (distance) C4'-P energy: -63.005 bonds (distance) P-C4' energy: -56.503 flat angles C4'-P-C4' energy: -73.486 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -69.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -873.467603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.467603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.467603 (E_RNA) where: Base-Base interactions energy: -577.404 where: short stacking energy: -268.971 Base-Backbone interact. energy: -1.772 local terms energy: -294.292179 where: bonds (distance) C4'-P energy: -58.692 bonds (distance) P-C4' energy: -61.264 flat angles C4'-P-C4' energy: -69.599 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -72.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -729.005204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.005204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.005204 (E_RNA) where: Base-Base interactions energy: -436.811 where: short stacking energy: -212.446 Base-Backbone interact. energy: -1.038 local terms energy: -291.155420 where: bonds (distance) C4'-P energy: -58.826 bonds (distance) P-C4' energy: -68.684 flat angles C4'-P-C4' energy: -62.820 flat angles P-C4'-P energy: -45.200 tors. eta vs tors. theta energy: -55.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -722.975538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.975538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.975538 (E_RNA) where: Base-Base interactions energy: -450.241 where: short stacking energy: -223.895 Base-Backbone interact. energy: -0.758 local terms energy: -271.976677 where: bonds (distance) C4'-P energy: -62.580 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -60.353 flat angles P-C4'-P energy: -41.909 tors. eta vs tors. theta energy: -54.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -660.902139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.902139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.902139 (E_RNA) where: Base-Base interactions energy: -408.887 where: short stacking energy: -173.120 Base-Backbone interact. energy: -1.500 local terms energy: -250.515328 where: bonds (distance) C4'-P energy: -63.168 bonds (distance) P-C4' energy: -61.561 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -494.543178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.543178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.543178 (E_RNA) where: Base-Base interactions energy: -285.186 where: short stacking energy: -149.228 Base-Backbone interact. energy: -1.882 local terms energy: -207.475025 where: bonds (distance) C4'-P energy: -53.919 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -58.396 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -371.569830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.569830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.569830 (E_RNA) where: Base-Base interactions energy: -162.647 where: short stacking energy: -115.959 Base-Backbone interact. energy: -0.997 local terms energy: -207.925999 where: bonds (distance) C4'-P energy: -59.260 bonds (distance) P-C4' energy: -56.030 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -16.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -349.803682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.803682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.803682 (E_RNA) where: Base-Base interactions energy: -156.618 where: short stacking energy: -93.991 Base-Backbone interact. energy: -2.621 local terms energy: -190.564313 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -64.494 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: 0.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -271.486232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.486232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.486232 (E_RNA) where: Base-Base interactions energy: -86.404 where: short stacking energy: -71.443 Base-Backbone interact. energy: 0.920 local terms energy: -186.002062 where: bonds (distance) C4'-P energy: -53.977 bonds (distance) P-C4' energy: -59.153 flat angles C4'-P-C4' energy: -52.306 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: 7.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -908.084593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.084593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.084593 (E_RNA) where: Base-Base interactions energy: -594.204 where: short stacking energy: -289.663 Base-Backbone interact. energy: -0.527 local terms energy: -313.353760 where: bonds (distance) C4'-P energy: -51.822 bonds (distance) P-C4' energy: -62.345 flat angles C4'-P-C4' energy: -74.010 flat angles P-C4'-P energy: -50.087 tors. eta vs tors. theta energy: -75.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -892.321286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.321286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.321286 (E_RNA) where: Base-Base interactions energy: -579.203 where: short stacking energy: -274.757 Base-Backbone interact. energy: -0.628 local terms energy: -312.490206 where: bonds (distance) C4'-P energy: -57.443 bonds (distance) P-C4' energy: -69.576 flat angles C4'-P-C4' energy: -71.179 flat angles P-C4'-P energy: -40.809 tors. eta vs tors. theta energy: -73.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -717.324649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.324649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.324649 (E_RNA) where: Base-Base interactions energy: -443.463 where: short stacking energy: -230.686 Base-Backbone interact. energy: 2.928 local terms energy: -276.790480 where: bonds (distance) C4'-P energy: -64.125 bonds (distance) P-C4' energy: -66.638 flat angles C4'-P-C4' energy: -54.359 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -57.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -851.449668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.449668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.449668 (E_RNA) where: Base-Base interactions energy: -558.886 where: short stacking energy: -269.802 Base-Backbone interact. energy: 1.108 local terms energy: -293.670854 where: bonds (distance) C4'-P energy: -51.504 bonds (distance) P-C4' energy: -59.402 flat angles C4'-P-C4' energy: -60.160 flat angles P-C4'-P energy: -52.246 tors. eta vs tors. theta energy: -70.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -680.179296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.179296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.179296 (E_RNA) where: Base-Base interactions energy: -414.144 where: short stacking energy: -207.298 Base-Backbone interact. energy: 0.261 local terms energy: -266.296562 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -67.238 flat angles C4'-P-C4' energy: -67.660 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -640.009007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.009007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.009007 (E_RNA) where: Base-Base interactions energy: -373.182 where: short stacking energy: -174.225 Base-Backbone interact. energy: -1.921 local terms energy: -264.906714 where: bonds (distance) C4'-P energy: -60.803 bonds (distance) P-C4' energy: -70.816 flat angles C4'-P-C4' energy: -58.731 flat angles P-C4'-P energy: -42.447 tors. eta vs tors. theta energy: -32.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -581.680403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.680403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.680403 (E_RNA) where: Base-Base interactions energy: -356.415 where: short stacking energy: -169.451 Base-Backbone interact. energy: 3.905 local terms energy: -229.170467 where: bonds (distance) C4'-P energy: -51.020 bonds (distance) P-C4' energy: -59.140 flat angles C4'-P-C4' energy: -49.774 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -345.724975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.724975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.724975 (E_RNA) where: Base-Base interactions energy: -144.737 where: short stacking energy: -93.749 Base-Backbone interact. energy: 1.831 local terms energy: -202.819033 where: bonds (distance) C4'-P energy: -59.524 bonds (distance) P-C4' energy: -55.716 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -9.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -384.920307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.920307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.920307 (E_RNA) where: Base-Base interactions energy: -189.236 where: short stacking energy: -102.774 Base-Backbone interact. energy: -2.202 local terms energy: -193.482879 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -53.588 flat angles C4'-P-C4' energy: -55.309 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -11.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -299.204029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.204029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.204029 (E_RNA) where: Base-Base interactions energy: -128.334 where: short stacking energy: -73.292 Base-Backbone interact. energy: -1.926 local terms energy: -168.943596 where: bonds (distance) C4'-P energy: -56.390 bonds (distance) P-C4' energy: -50.393 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: 11.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -932.464395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.464395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.464395 (E_RNA) where: Base-Base interactions energy: -622.247 where: short stacking energy: -262.712 Base-Backbone interact. energy: -1.756 local terms energy: -308.461859 where: bonds (distance) C4'-P energy: -68.376 bonds (distance) P-C4' energy: -67.929 flat angles C4'-P-C4' energy: -57.987 flat angles P-C4'-P energy: -43.376 tors. eta vs tors. theta energy: -70.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -869.856184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.856184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.856184 (E_RNA) where: Base-Base interactions energy: -567.113 where: short stacking energy: -232.060 Base-Backbone interact. energy: -2.311 local terms energy: -300.431958 where: bonds (distance) C4'-P energy: -64.555 bonds (distance) P-C4' energy: -63.707 flat angles C4'-P-C4' energy: -65.708 flat angles P-C4'-P energy: -43.466 tors. eta vs tors. theta energy: -62.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -819.663462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.663462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.663462 (E_RNA) where: Base-Base interactions energy: -516.650 where: short stacking energy: -240.589 Base-Backbone interact. energy: -0.387 local terms energy: -302.626608 where: bonds (distance) C4'-P energy: -58.885 bonds (distance) P-C4' energy: -64.116 flat angles C4'-P-C4' energy: -69.496 flat angles P-C4'-P energy: -40.255 tors. eta vs tors. theta energy: -69.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -688.887040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.887040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.887040 (E_RNA) where: Base-Base interactions energy: -425.278 where: short stacking energy: -218.811 Base-Backbone interact. energy: 1.234 local terms energy: -264.843611 where: bonds (distance) C4'-P energy: -52.707 bonds (distance) P-C4' energy: -62.360 flat angles C4'-P-C4' energy: -58.548 flat angles P-C4'-P energy: -45.073 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -693.258534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.258534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.258534 (E_RNA) where: Base-Base interactions energy: -445.931 where: short stacking energy: -195.544 Base-Backbone interact. energy: -3.737 local terms energy: -243.591205 where: bonds (distance) C4'-P energy: -59.025 bonds (distance) P-C4' energy: -57.132 flat angles C4'-P-C4' energy: -54.209 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -562.265530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.265530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.265530 (E_RNA) where: Base-Base interactions energy: -325.409 where: short stacking energy: -167.764 Base-Backbone interact. energy: -0.299 local terms energy: -236.556593 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -59.618 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -46.875 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -542.202880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.202880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.202880 (E_RNA) where: Base-Base interactions energy: -337.584 where: short stacking energy: -140.326 Base-Backbone interact. energy: -0.979 local terms energy: -203.640073 where: bonds (distance) C4'-P energy: -51.613 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -57.785 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -436.178068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.178068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.178068 (E_RNA) where: Base-Base interactions energy: -242.017 where: short stacking energy: -129.879 Base-Backbone interact. energy: -0.698 local terms energy: -193.463441 where: bonds (distance) C4'-P energy: -55.098 bonds (distance) P-C4' energy: -56.224 flat angles C4'-P-C4' energy: -57.983 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -7.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -377.093591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.093591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.093591 (E_RNA) where: Base-Base interactions energy: -185.335 where: short stacking energy: -111.188 Base-Backbone interact. energy: -1.237 local terms energy: -190.521421 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -59.478 flat angles P-C4'-P energy: -37.831 tors. eta vs tors. theta energy: 0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -255.910381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.910381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.910381 (E_RNA) where: Base-Base interactions energy: -90.075 where: short stacking energy: -67.392 Base-Backbone interact. energy: -0.639 local terms energy: -165.196342 where: bonds (distance) C4'-P energy: -58.892 bonds (distance) P-C4' energy: -54.279 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: 13.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -935.392693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.392693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.392693 (E_RNA) where: Base-Base interactions energy: -621.728 where: short stacking energy: -267.803 Base-Backbone interact. energy: -0.846 local terms energy: -312.818920 where: bonds (distance) C4'-P energy: -67.458 bonds (distance) P-C4' energy: -59.616 flat angles C4'-P-C4' energy: -65.364 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -77.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -847.914296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.914296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.914296 (E_RNA) where: Base-Base interactions energy: -546.388 where: short stacking energy: -239.772 Base-Backbone interact. energy: -2.819 local terms energy: -298.707380 where: bonds (distance) C4'-P energy: -66.844 bonds (distance) P-C4' energy: -61.641 flat angles C4'-P-C4' energy: -60.747 flat angles P-C4'-P energy: -42.947 tors. eta vs tors. theta energy: -66.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -842.834393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.834393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.834393 (E_RNA) where: Base-Base interactions energy: -544.306 where: short stacking energy: -272.871 Base-Backbone interact. energy: 2.457 local terms energy: -300.984636 where: bonds (distance) C4'-P energy: -64.985 bonds (distance) P-C4' energy: -64.412 flat angles C4'-P-C4' energy: -63.546 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -66.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -677.223500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.223500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.223500 (E_RNA) where: Base-Base interactions energy: -411.457 where: short stacking energy: -198.599 Base-Backbone interact. energy: 0.207 local terms energy: -265.974064 where: bonds (distance) C4'-P energy: -62.564 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -65.410 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -659.534901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.534901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.534901 (E_RNA) where: Base-Base interactions energy: -404.895 where: short stacking energy: -191.059 Base-Backbone interact. energy: -1.079 local terms energy: -253.560818 where: bonds (distance) C4'-P energy: -49.019 bonds (distance) P-C4' energy: -62.788 flat angles C4'-P-C4' energy: -59.494 flat angles P-C4'-P energy: -44.229 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -596.113616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.113616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.113616 (E_RNA) where: Base-Base interactions energy: -381.113 where: short stacking energy: -172.308 Base-Backbone interact. energy: -1.494 local terms energy: -213.507289 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -54.181 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -31.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -543.285215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.285215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.285215 (E_RNA) where: Base-Base interactions energy: -319.802 where: short stacking energy: -151.154 Base-Backbone interact. energy: -0.661 local terms energy: -222.821672 where: bonds (distance) C4'-P energy: -62.320 bonds (distance) P-C4' energy: -59.956 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -414.431317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.431317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.431317 (E_RNA) where: Base-Base interactions energy: -191.700 where: short stacking energy: -108.929 Base-Backbone interact. energy: -1.123 local terms energy: -221.608510 where: bonds (distance) C4'-P energy: -68.156 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -56.765 flat angles P-C4'-P energy: -38.928 tors. eta vs tors. theta energy: -7.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -396.846129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.846129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.846129 (E_RNA) where: Base-Base interactions energy: -203.666 where: short stacking energy: -123.242 Base-Backbone interact. energy: -0.300 local terms energy: -192.880208 where: bonds (distance) C4'-P energy: -52.798 bonds (distance) P-C4' energy: -58.776 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -11.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -255.409070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.409070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.409070 (E_RNA) where: Base-Base interactions energy: -96.767 where: short stacking energy: -92.407 Base-Backbone interact. energy: 2.400 local terms energy: -161.041429 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -53.501 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: 2.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -943.831144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.831144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.831144 (E_RNA) where: Base-Base interactions energy: -623.264 where: short stacking energy: -268.326 Base-Backbone interact. energy: -1.182 local terms energy: -319.385256 where: bonds (distance) C4'-P energy: -58.570 bonds (distance) P-C4' energy: -66.690 flat angles C4'-P-C4' energy: -67.442 flat angles P-C4'-P energy: -45.150 tors. eta vs tors. theta energy: -81.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -857.947385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.947385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.947385 (E_RNA) where: Base-Base interactions energy: -557.761 where: short stacking energy: -234.062 Base-Backbone interact. energy: -2.193 local terms energy: -297.993244 where: bonds (distance) C4'-P energy: -58.286 bonds (distance) P-C4' energy: -61.546 flat angles C4'-P-C4' energy: -65.515 flat angles P-C4'-P energy: -48.203 tors. eta vs tors. theta energy: -64.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -862.494562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.494562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.494562 (E_RNA) where: Base-Base interactions energy: -548.744 where: short stacking energy: -275.136 Base-Backbone interact. energy: -1.006 local terms energy: -312.743991 where: bonds (distance) C4'-P energy: -68.468 bonds (distance) P-C4' energy: -58.371 flat angles C4'-P-C4' energy: -70.389 flat angles P-C4'-P energy: -42.830 tors. eta vs tors. theta energy: -72.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -655.574962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.574962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.574962 (E_RNA) where: Base-Base interactions energy: -382.854 where: short stacking energy: -208.352 Base-Backbone interact. energy: 0.040 local terms energy: -272.760589 where: bonds (distance) C4'-P energy: -55.742 bonds (distance) P-C4' energy: -65.474 flat angles C4'-P-C4' energy: -75.833 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -672.364495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.364495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.364495 (E_RNA) where: Base-Base interactions energy: -420.105 where: short stacking energy: -183.499 Base-Backbone interact. energy: -1.755 local terms energy: -250.504216 where: bonds (distance) C4'-P energy: -55.188 bonds (distance) P-C4' energy: -56.700 flat angles C4'-P-C4' energy: -65.393 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -594.977710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.977710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.977710 (E_RNA) where: Base-Base interactions energy: -374.603 where: short stacking energy: -172.522 Base-Backbone interact. energy: 2.036 local terms energy: -222.410646 where: bonds (distance) C4'-P energy: -60.085 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -53.082 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -564.041597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.041597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.041597 (E_RNA) where: Base-Base interactions energy: -340.697 where: short stacking energy: -157.016 Base-Backbone interact. energy: -1.563 local terms energy: -221.781360 where: bonds (distance) C4'-P energy: -54.613 bonds (distance) P-C4' energy: -57.627 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -393.353862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.353862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.353862 (E_RNA) where: Base-Base interactions energy: -178.322 where: short stacking energy: -110.071 Base-Backbone interact. energy: -0.316 local terms energy: -214.715745 where: bonds (distance) C4'-P energy: -53.610 bonds (distance) P-C4' energy: -61.077 flat angles C4'-P-C4' energy: -53.270 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -10.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -415.909912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.909912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.909912 (E_RNA) where: Base-Base interactions energy: -205.173 where: short stacking energy: -111.017 Base-Backbone interact. energy: -0.468 local terms energy: -210.269106 where: bonds (distance) C4'-P energy: -59.202 bonds (distance) P-C4' energy: -57.725 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -20.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -290.336315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.336315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.336315 (E_RNA) where: Base-Base interactions energy: -104.367 where: short stacking energy: -68.705 Base-Backbone interact. energy: 2.422 local terms energy: -188.391512 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -59.441 flat angles C4'-P-C4' energy: -57.619 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: 5.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -956.144606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.144606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.144606 (E_RNA) where: Base-Base interactions energy: -635.418 where: short stacking energy: -288.059 Base-Backbone interact. energy: -2.804 local terms energy: -317.923212 where: bonds (distance) C4'-P energy: -62.540 bonds (distance) P-C4' energy: -66.682 flat angles C4'-P-C4' energy: -73.470 flat angles P-C4'-P energy: -44.261 tors. eta vs tors. theta energy: -70.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -881.886440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.886440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.886440 (E_RNA) where: Base-Base interactions energy: -585.236 where: short stacking energy: -262.610 Base-Backbone interact. energy: -1.224 local terms energy: -295.426894 where: bonds (distance) C4'-P energy: -61.472 bonds (distance) P-C4' energy: -66.065 flat angles C4'-P-C4' energy: -62.699 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -68.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -849.282638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.282638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.282638 (E_RNA) where: Base-Base interactions energy: -535.537 where: short stacking energy: -273.925 Base-Backbone interact. energy: -0.759 local terms energy: -312.986699 where: bonds (distance) C4'-P energy: -56.370 bonds (distance) P-C4' energy: -67.718 flat angles C4'-P-C4' energy: -72.883 flat angles P-C4'-P energy: -45.906 tors. eta vs tors. theta energy: -70.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -729.552135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.552135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.552135 (E_RNA) where: Base-Base interactions energy: -472.286 where: short stacking energy: -200.332 Base-Backbone interact. energy: -0.227 local terms energy: -257.038898 where: bonds (distance) C4'-P energy: -54.995 bonds (distance) P-C4' energy: -57.369 flat angles C4'-P-C4' energy: -63.337 flat angles P-C4'-P energy: -44.318 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -568.533963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.533963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.533963 (E_RNA) where: Base-Base interactions energy: -308.894 where: short stacking energy: -185.250 Base-Backbone interact. energy: -1.471 local terms energy: -258.168775 where: bonds (distance) C4'-P energy: -59.507 bonds (distance) P-C4' energy: -66.323 flat angles C4'-P-C4' energy: -56.086 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -586.824328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.824328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.824328 (E_RNA) where: Base-Base interactions energy: -348.403 where: short stacking energy: -164.040 Base-Backbone interact. energy: 2.112 local terms energy: -240.533286 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -52.875 flat angles C4'-P-C4' energy: -61.498 flat angles P-C4'-P energy: -43.185 tors. eta vs tors. theta energy: -29.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -565.274264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.274264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.274264 (E_RNA) where: Base-Base interactions energy: -325.153 where: short stacking energy: -170.263 Base-Backbone interact. energy: -2.346 local terms energy: -237.774383 where: bonds (distance) C4'-P energy: -54.335 bonds (distance) P-C4' energy: -58.614 flat angles C4'-P-C4' energy: -62.965 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -493.070628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.070628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.070628 (E_RNA) where: Base-Base interactions energy: -270.967 where: short stacking energy: -151.233 Base-Backbone interact. energy: 4.501 local terms energy: -226.604773 where: bonds (distance) C4'-P energy: -51.022 bonds (distance) P-C4' energy: -61.263 flat angles C4'-P-C4' energy: -59.747 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -358.079556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.079556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.079556 (E_RNA) where: Base-Base interactions energy: -154.837 where: short stacking energy: -98.999 Base-Backbone interact. energy: 1.458 local terms energy: -204.700295 where: bonds (distance) C4'-P energy: -52.507 bonds (distance) P-C4' energy: -55.777 flat angles C4'-P-C4' energy: -60.482 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -10.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -278.690767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.690767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.690767 (E_RNA) where: Base-Base interactions energy: -94.907 where: short stacking energy: -83.881 Base-Backbone interact. energy: 1.089 local terms energy: -184.873208 where: bonds (distance) C4'-P energy: -59.433 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -51.212 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: 11.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -954.176231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.176231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.176231 (E_RNA) where: Base-Base interactions energy: -616.245 where: short stacking energy: -264.501 Base-Backbone interact. energy: 0.724 local terms energy: -338.654479 where: bonds (distance) C4'-P energy: -65.995 bonds (distance) P-C4' energy: -67.970 flat angles C4'-P-C4' energy: -68.834 flat angles P-C4'-P energy: -49.589 tors. eta vs tors. theta energy: -86.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -858.139766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.139766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.139766 (E_RNA) where: Base-Base interactions energy: -554.774 where: short stacking energy: -245.938 Base-Backbone interact. energy: -1.409 local terms energy: -301.956961 where: bonds (distance) C4'-P energy: -58.522 bonds (distance) P-C4' energy: -67.732 flat angles C4'-P-C4' energy: -67.081 flat angles P-C4'-P energy: -40.888 tors. eta vs tors. theta energy: -67.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -863.610006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.610006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.610006 (E_RNA) where: Base-Base interactions energy: -559.382 where: short stacking energy: -275.597 Base-Backbone interact. energy: -2.513 local terms energy: -301.715019 where: bonds (distance) C4'-P energy: -52.923 bonds (distance) P-C4' energy: -63.575 flat angles C4'-P-C4' energy: -58.880 flat angles P-C4'-P energy: -47.529 tors. eta vs tors. theta energy: -78.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -723.402484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.402484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.402484 (E_RNA) where: Base-Base interactions energy: -486.845 where: short stacking energy: -201.878 Base-Backbone interact. energy: -3.128 local terms energy: -233.430057 where: bonds (distance) C4'-P energy: -52.028 bonds (distance) P-C4' energy: -62.754 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -537.610716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.610716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.610716 (E_RNA) where: Base-Base interactions energy: -298.287 where: short stacking energy: -144.631 Base-Backbone interact. energy: -2.220 local terms energy: -237.103447 where: bonds (distance) C4'-P energy: -58.761 bonds (distance) P-C4' energy: -63.485 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -41.343 tors. eta vs tors. theta energy: -21.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -486.917290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.917290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.917290 (E_RNA) where: Base-Base interactions energy: -265.457 where: short stacking energy: -145.124 Base-Backbone interact. energy: -0.377 local terms energy: -221.082941 where: bonds (distance) C4'-P energy: -55.499 bonds (distance) P-C4' energy: -63.932 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -556.974928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.974928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.974928 (E_RNA) where: Base-Base interactions energy: -319.007 where: short stacking energy: -161.137 Base-Backbone interact. energy: -0.967 local terms energy: -237.000453 where: bonds (distance) C4'-P energy: -47.688 bonds (distance) P-C4' energy: -63.095 flat angles C4'-P-C4' energy: -57.925 flat angles P-C4'-P energy: -40.831 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -517.044893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.044893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.044893 (E_RNA) where: Base-Base interactions energy: -284.993 where: short stacking energy: -152.622 Base-Backbone interact. energy: -0.646 local terms energy: -231.405576 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -64.476 flat angles C4'-P-C4' energy: -62.002 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -25.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -327.577586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.577586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.577586 (E_RNA) where: Base-Base interactions energy: -119.730 where: short stacking energy: -86.168 Base-Backbone interact. energy: -2.004 local terms energy: -205.843403 where: bonds (distance) C4'-P energy: -69.279 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -2.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -270.455896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.455896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.455896 (E_RNA) where: Base-Base interactions energy: -104.885 where: short stacking energy: -88.645 Base-Backbone interact. energy: -1.243 local terms energy: -164.327468 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: 13.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -965.104049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.104049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.104049 (E_RNA) where: Base-Base interactions energy: -634.149 where: short stacking energy: -281.113 Base-Backbone interact. energy: -1.120 local terms energy: -329.835316 where: bonds (distance) C4'-P energy: -71.344 bonds (distance) P-C4' energy: -64.687 flat angles C4'-P-C4' energy: -64.811 flat angles P-C4'-P energy: -53.411 tors. eta vs tors. theta energy: -75.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -918.975954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.975954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.975954 (E_RNA) where: Base-Base interactions energy: -593.788 where: short stacking energy: -301.331 Base-Backbone interact. energy: -0.733 local terms energy: -324.454448 where: bonds (distance) C4'-P energy: -54.967 bonds (distance) P-C4' energy: -66.736 flat angles C4'-P-C4' energy: -72.596 flat angles P-C4'-P energy: -52.331 tors. eta vs tors. theta energy: -77.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -845.306867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.306867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.306867 (E_RNA) where: Base-Base interactions energy: -536.031 where: short stacking energy: -249.631 Base-Backbone interact. energy: -1.748 local terms energy: -307.528064 where: bonds (distance) C4'-P energy: -63.199 bonds (distance) P-C4' energy: -62.723 flat angles C4'-P-C4' energy: -63.971 flat angles P-C4'-P energy: -48.499 tors. eta vs tors. theta energy: -69.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -721.784100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.784100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.784100 (E_RNA) where: Base-Base interactions energy: -458.486 where: short stacking energy: -190.746 Base-Backbone interact. energy: -0.152 local terms energy: -263.145964 where: bonds (distance) C4'-P energy: -62.179 bonds (distance) P-C4' energy: -66.968 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -38.238 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -572.068738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.068738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.068738 (E_RNA) where: Base-Base interactions energy: -342.956 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.837 local terms energy: -228.275643 where: bonds (distance) C4'-P energy: -58.036 bonds (distance) P-C4' energy: -56.092 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -528.547905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.547905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.547905 (E_RNA) where: Base-Base interactions energy: -295.333 where: short stacking energy: -140.693 Base-Backbone interact. energy: -1.964 local terms energy: -231.251888 where: bonds (distance) C4'-P energy: -55.463 bonds (distance) P-C4' energy: -57.345 flat angles C4'-P-C4' energy: -63.974 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -393.699428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.699428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.699428 (E_RNA) where: Base-Base interactions energy: -192.511 where: short stacking energy: -127.540 Base-Backbone interact. energy: 1.434 local terms energy: -202.621916 where: bonds (distance) C4'-P energy: -56.408 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -8.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -516.607015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.607015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.607015 (E_RNA) where: Base-Base interactions energy: -290.218 where: short stacking energy: -159.809 Base-Backbone interact. energy: -1.659 local terms energy: -224.729730 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -64.680 flat angles C4'-P-C4' energy: -57.853 flat angles P-C4'-P energy: -41.079 tors. eta vs tors. theta energy: -16.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -311.704756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.704756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.704756 (E_RNA) where: Base-Base interactions energy: -123.134 where: short stacking energy: -97.764 Base-Backbone interact. energy: -0.291 local terms energy: -188.280509 where: bonds (distance) C4'-P energy: -56.281 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -5.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -281.362149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.362149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.362149 (E_RNA) where: Base-Base interactions energy: -122.664 where: short stacking energy: -61.570 Base-Backbone interact. energy: -0.082 local terms energy: -158.615548 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -55.817 flat angles C4'-P-C4' energy: -50.944 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: 8.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -968.012372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.012372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.012372 (E_RNA) where: Base-Base interactions energy: -631.200 where: short stacking energy: -280.318 Base-Backbone interact. energy: -1.644 local terms energy: -335.168795 where: bonds (distance) C4'-P energy: -65.656 bonds (distance) P-C4' energy: -65.888 flat angles C4'-P-C4' energy: -73.627 flat angles P-C4'-P energy: -53.162 tors. eta vs tors. theta energy: -76.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -925.693573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.693573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.693573 (E_RNA) where: Base-Base interactions energy: -615.847 where: short stacking energy: -312.299 Base-Backbone interact. energy: 0.901 local terms energy: -310.747643 where: bonds (distance) C4'-P energy: -62.094 bonds (distance) P-C4' energy: -62.469 flat angles C4'-P-C4' energy: -67.099 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -81.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -780.980257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.980257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.980257 (E_RNA) where: Base-Base interactions energy: -495.540 where: short stacking energy: -224.908 Base-Backbone interact. energy: 2.437 local terms energy: -287.877687 where: bonds (distance) C4'-P energy: -56.264 bonds (distance) P-C4' energy: -68.217 flat angles C4'-P-C4' energy: -71.551 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -53.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -787.852906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.852906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.852906 (E_RNA) where: Base-Base interactions energy: -520.215 where: short stacking energy: -207.956 Base-Backbone interact. energy: -3.394 local terms energy: -264.244375 where: bonds (distance) C4'-P energy: -52.957 bonds (distance) P-C4' energy: -63.501 flat angles C4'-P-C4' energy: -63.132 flat angles P-C4'-P energy: -44.327 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -605.447236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.447236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.447236 (E_RNA) where: Base-Base interactions energy: -361.516 where: short stacking energy: -186.706 Base-Backbone interact. energy: -2.062 local terms energy: -241.869812 where: bonds (distance) C4'-P energy: -63.880 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -65.720 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -31.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -591.215064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.215064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.215064 (E_RNA) where: Base-Base interactions energy: -346.485 where: short stacking energy: -196.129 Base-Backbone interact. energy: 1.243 local terms energy: -245.973287 where: bonds (distance) C4'-P energy: -53.824 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -65.430 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -568.504750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.504750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.504750 (E_RNA) where: Base-Base interactions energy: -353.800 where: short stacking energy: -164.175 Base-Backbone interact. energy: 0.816 local terms energy: -215.521268 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -60.048 flat angles C4'-P-C4' energy: -55.443 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -384.729408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.729408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.729408 (E_RNA) where: Base-Base interactions energy: -170.644 where: short stacking energy: -121.786 Base-Backbone interact. energy: 3.125 local terms energy: -217.210988 where: bonds (distance) C4'-P energy: -62.126 bonds (distance) P-C4' energy: -58.386 flat angles C4'-P-C4' energy: -47.825 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -11.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -307.722043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.722043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.722043 (E_RNA) where: Base-Base interactions energy: -121.426 where: short stacking energy: -86.707 Base-Backbone interact. energy: 2.187 local terms energy: -188.483124 where: bonds (distance) C4'-P energy: -62.835 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -8.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -256.772346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.772346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.772346 (E_RNA) where: Base-Base interactions energy: -83.116 where: short stacking energy: -72.690 Base-Backbone interact. energy: -0.097 local terms energy: -173.559626 where: bonds (distance) C4'-P energy: -53.296 bonds (distance) P-C4' energy: -63.534 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: 7.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -981.005129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.005129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.005129 (E_RNA) where: Base-Base interactions energy: -651.209 where: short stacking energy: -296.457 Base-Backbone interact. energy: -0.915 local terms energy: -328.881754 where: bonds (distance) C4'-P energy: -63.585 bonds (distance) P-C4' energy: -61.173 flat angles C4'-P-C4' energy: -68.360 flat angles P-C4'-P energy: -48.484 tors. eta vs tors. theta energy: -87.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -893.488104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.488104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.488104 (E_RNA) where: Base-Base interactions energy: -567.644 where: short stacking energy: -288.406 Base-Backbone interact. energy: -2.206 local terms energy: -323.638052 where: bonds (distance) C4'-P energy: -61.789 bonds (distance) P-C4' energy: -62.330 flat angles C4'-P-C4' energy: -74.869 flat angles P-C4'-P energy: -40.618 tors. eta vs tors. theta energy: -84.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -780.024330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.024330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.024330 (E_RNA) where: Base-Base interactions energy: -507.441 where: short stacking energy: -235.014 Base-Backbone interact. energy: -1.944 local terms energy: -270.639604 where: bonds (distance) C4'-P energy: -63.125 bonds (distance) P-C4' energy: -63.698 flat angles C4'-P-C4' energy: -59.796 flat angles P-C4'-P energy: -36.322 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -788.259191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.259191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.259191 (E_RNA) where: Base-Base interactions energy: -509.903 where: short stacking energy: -232.620 Base-Backbone interact. energy: -1.806 local terms energy: -276.550096 where: bonds (distance) C4'-P energy: -59.919 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -70.107 flat angles P-C4'-P energy: -42.927 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -701.620305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.620305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.620305 (E_RNA) where: Base-Base interactions energy: -449.997 where: short stacking energy: -207.050 Base-Backbone interact. energy: -0.431 local terms energy: -251.192802 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -58.419 flat angles C4'-P-C4' energy: -61.649 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -56.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -657.459113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.459113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.459113 (E_RNA) where: Base-Base interactions energy: -400.622 where: short stacking energy: -194.004 Base-Backbone interact. energy: -0.263 local terms energy: -256.574283 where: bonds (distance) C4'-P energy: -69.324 bonds (distance) P-C4' energy: -59.167 flat angles C4'-P-C4' energy: -60.280 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -596.635802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.635802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.635802 (E_RNA) where: Base-Base interactions energy: -366.522 where: short stacking energy: -150.734 Base-Backbone interact. energy: -1.771 local terms energy: -228.342803 where: bonds (distance) C4'-P energy: -64.397 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -54.231 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -28.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -378.914864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.914864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.914864 (E_RNA) where: Base-Base interactions energy: -168.319 where: short stacking energy: -109.772 Base-Backbone interact. energy: -0.738 local terms energy: -209.857870 where: bonds (distance) C4'-P energy: -57.683 bonds (distance) P-C4' energy: -55.286 flat angles C4'-P-C4' energy: -59.935 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -12.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -309.886006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.886006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.886006 (E_RNA) where: Base-Base interactions energy: -133.055 where: short stacking energy: -94.002 Base-Backbone interact. energy: 3.176 local terms energy: -180.007141 where: bonds (distance) C4'-P energy: -51.836 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -2.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -268.397202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.397202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.397202 (E_RNA) where: Base-Base interactions energy: -100.445 where: short stacking energy: -77.033 Base-Backbone interact. energy: 0.452 local terms energy: -168.404200 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: 9.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -984.474948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.474948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.474948 (E_RNA) where: Base-Base interactions energy: -645.021 where: short stacking energy: -291.683 Base-Backbone interact. energy: -2.340 local terms energy: -337.114431 where: bonds (distance) C4'-P energy: -61.862 bonds (distance) P-C4' energy: -68.421 flat angles C4'-P-C4' energy: -71.637 flat angles P-C4'-P energy: -50.499 tors. eta vs tors. theta energy: -84.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -920.498216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.498216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.498216 (E_RNA) where: Base-Base interactions energy: -585.953 where: short stacking energy: -299.054 Base-Backbone interact. energy: -1.377 local terms energy: -333.167891 where: bonds (distance) C4'-P energy: -59.679 bonds (distance) P-C4' energy: -69.119 flat angles C4'-P-C4' energy: -69.967 flat angles P-C4'-P energy: -52.401 tors. eta vs tors. theta energy: -82.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -813.706856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.706856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.706856 (E_RNA) where: Base-Base interactions energy: -528.231 where: short stacking energy: -232.589 Base-Backbone interact. energy: 0.307 local terms energy: -285.783406 where: bonds (distance) C4'-P energy: -60.627 bonds (distance) P-C4' energy: -69.385 flat angles C4'-P-C4' energy: -65.327 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -55.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -735.837535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.837535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.837535 (E_RNA) where: Base-Base interactions energy: -474.407 where: short stacking energy: -219.216 Base-Backbone interact. energy: 3.362 local terms energy: -264.792625 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -63.843 flat angles C4'-P-C4' energy: -60.344 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -57.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -698.253700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.253700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.253700 (E_RNA) where: Base-Base interactions energy: -429.224 where: short stacking energy: -211.357 Base-Backbone interact. energy: -1.047 local terms energy: -267.982908 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -69.749 flat angles C4'-P-C4' energy: -54.238 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -57.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -643.007131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.007131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.007131 (E_RNA) where: Base-Base interactions energy: -417.098 where: short stacking energy: -191.262 Base-Backbone interact. energy: -0.605 local terms energy: -225.304064 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -56.218 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -584.171266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.171266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.171266 (E_RNA) where: Base-Base interactions energy: -368.429 where: short stacking energy: -144.935 Base-Backbone interact. energy: 0.612 local terms energy: -216.354680 where: bonds (distance) C4'-P energy: -57.364 bonds (distance) P-C4' energy: -62.850 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -21.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -305.228809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.228809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.228809 (E_RNA) where: Base-Base interactions energy: -100.031 where: short stacking energy: -91.456 Base-Backbone interact. energy: -0.536 local terms energy: -204.661323 where: bonds (distance) C4'-P energy: -61.251 bonds (distance) P-C4' energy: -56.566 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -4.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -329.649532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.649532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.649532 (E_RNA) where: Base-Base interactions energy: -156.827 where: short stacking energy: -96.112 Base-Backbone interact. energy: -3.191 local terms energy: -169.631294 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -57.947 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: 0.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -285.867781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.867781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.867781 (E_RNA) where: Base-Base interactions energy: -128.067 where: short stacking energy: -85.862 Base-Backbone interact. energy: -1.661 local terms energy: -156.140233 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: 9.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1003.120653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.120653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.120653 (E_RNA) where: Base-Base interactions energy: -687.280 where: short stacking energy: -295.213 Base-Backbone interact. energy: 1.692 local terms energy: -317.533108 where: bonds (distance) C4'-P energy: -64.219 bonds (distance) P-C4' energy: -60.439 flat angles C4'-P-C4' energy: -62.827 flat angles P-C4'-P energy: -48.659 tors. eta vs tors. theta energy: -81.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -909.397144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.397144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.397144 (E_RNA) where: Base-Base interactions energy: -605.416 where: short stacking energy: -254.764 Base-Backbone interact. energy: -0.451 local terms energy: -303.530202 where: bonds (distance) C4'-P energy: -59.590 bonds (distance) P-C4' energy: -68.279 flat angles C4'-P-C4' energy: -69.345 flat angles P-C4'-P energy: -46.086 tors. eta vs tors. theta energy: -60.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -902.372240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.372240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.372240 (E_RNA) where: Base-Base interactions energy: -583.141 where: short stacking energy: -295.380 Base-Backbone interact. energy: -1.433 local terms energy: -317.797991 where: bonds (distance) C4'-P energy: -61.618 bonds (distance) P-C4' energy: -58.748 flat angles C4'-P-C4' energy: -67.542 flat angles P-C4'-P energy: -45.359 tors. eta vs tors. theta energy: -84.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -750.674469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.674469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.674469 (E_RNA) where: Base-Base interactions energy: -488.789 where: short stacking energy: -242.343 Base-Backbone interact. energy: -0.542 local terms energy: -261.343747 where: bonds (distance) C4'-P energy: -56.424 bonds (distance) P-C4' energy: -56.939 flat angles C4'-P-C4' energy: -56.310 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -60.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -709.137973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.137973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.137973 (E_RNA) where: Base-Base interactions energy: -463.259 where: short stacking energy: -215.835 Base-Backbone interact. energy: 0.671 local terms energy: -246.549919 where: bonds (distance) C4'-P energy: -49.568 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -62.189 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -729.470276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.470276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.470276 (E_RNA) where: Base-Base interactions energy: -468.709 where: short stacking energy: -210.268 Base-Backbone interact. energy: -3.155 local terms energy: -257.606233 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -58.928 flat angles C4'-P-C4' energy: -64.181 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -603.220574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.220574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.220574 (E_RNA) where: Base-Base interactions energy: -388.826 where: short stacking energy: -155.363 Base-Backbone interact. energy: -1.585 local terms energy: -212.809276 where: bonds (distance) C4'-P energy: -53.519 bonds (distance) P-C4' energy: -63.919 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -354.708607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.708607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.708607 (E_RNA) where: Base-Base interactions energy: -152.611 where: short stacking energy: -114.544 Base-Backbone interact. energy: -0.992 local terms energy: -201.105168 where: bonds (distance) C4'-P energy: -50.992 bonds (distance) P-C4' energy: -59.644 flat angles C4'-P-C4' energy: -63.592 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -5.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -278.173413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.173413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.173413 (E_RNA) where: Base-Base interactions energy: -90.031 where: short stacking energy: -74.598 Base-Backbone interact. energy: -0.842 local terms energy: -187.300672 where: bonds (distance) C4'-P energy: -64.817 bonds (distance) P-C4' energy: -66.275 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: 7.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -282.225350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.225350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.225350 (E_RNA) where: Base-Base interactions energy: -119.951 where: short stacking energy: -66.310 Base-Backbone interact. energy: 3.448 local terms energy: -165.722321 where: bonds (distance) C4'-P energy: -60.111 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: 1.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1020.727790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.727790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.727790 (E_RNA) where: Base-Base interactions energy: -706.252 where: short stacking energy: -319.747 Base-Backbone interact. energy: -0.561 local terms energy: -313.915052 where: bonds (distance) C4'-P energy: -53.552 bonds (distance) P-C4' energy: -67.180 flat angles C4'-P-C4' energy: -66.490 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -84.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -904.764051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.764051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.764051 (E_RNA) where: Base-Base interactions energy: -602.080 where: short stacking energy: -249.553 Base-Backbone interact. energy: 0.077 local terms energy: -302.761248 where: bonds (distance) C4'-P energy: -58.801 bonds (distance) P-C4' energy: -64.107 flat angles C4'-P-C4' energy: -69.580 flat angles P-C4'-P energy: -47.810 tors. eta vs tors. theta energy: -62.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -906.458301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.458301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.458301 (E_RNA) where: Base-Base interactions energy: -565.919 where: short stacking energy: -276.216 Base-Backbone interact. energy: -1.372 local terms energy: -339.167186 where: bonds (distance) C4'-P energy: -66.790 bonds (distance) P-C4' energy: -63.678 flat angles C4'-P-C4' energy: -70.006 flat angles P-C4'-P energy: -49.963 tors. eta vs tors. theta energy: -88.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -740.042168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.042168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.042168 (E_RNA) where: Base-Base interactions energy: -453.456 where: short stacking energy: -209.591 Base-Backbone interact. energy: -0.935 local terms energy: -285.650783 where: bonds (distance) C4'-P energy: -66.933 bonds (distance) P-C4' energy: -70.083 flat angles C4'-P-C4' energy: -58.616 flat angles P-C4'-P energy: -42.071 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -676.657980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.657980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.657980 (E_RNA) where: Base-Base interactions energy: -409.572 where: short stacking energy: -212.261 Base-Backbone interact. energy: -1.603 local terms energy: -265.482485 where: bonds (distance) C4'-P energy: -63.130 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -69.594 flat angles P-C4'-P energy: -38.585 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -694.142324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.142324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.142324 (E_RNA) where: Base-Base interactions energy: -430.408 where: short stacking energy: -184.728 Base-Backbone interact. energy: 0.302 local terms energy: -264.035859 where: bonds (distance) C4'-P energy: -54.928 bonds (distance) P-C4' energy: -65.437 flat angles C4'-P-C4' energy: -60.134 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -677.107754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.107754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.107754 (E_RNA) where: Base-Base interactions energy: -413.582 where: short stacking energy: -181.684 Base-Backbone interact. energy: -1.461 local terms energy: -262.064312 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -59.061 flat angles C4'-P-C4' energy: -73.926 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -45.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -355.132507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.132507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.132507 (E_RNA) where: Base-Base interactions energy: -154.331 where: short stacking energy: -123.987 Base-Backbone interact. energy: -1.237 local terms energy: -199.564890 where: bonds (distance) C4'-P energy: -49.655 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -11.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -306.276339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.276339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.276339 (E_RNA) where: Base-Base interactions energy: -110.587 where: short stacking energy: -97.080 Base-Backbone interact. energy: 2.699 local terms energy: -198.387853 where: bonds (distance) C4'-P energy: -54.677 bonds (distance) P-C4' energy: -58.658 flat angles C4'-P-C4' energy: -56.787 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: 5.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -277.062671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.062671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.062671 (E_RNA) where: Base-Base interactions energy: -90.204 where: short stacking energy: -90.304 Base-Backbone interact. energy: 1.217 local terms energy: -188.076365 where: bonds (distance) C4'-P energy: -53.411 bonds (distance) P-C4' energy: -54.174 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -3.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1019.008579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.008579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.008579 (E_RNA) where: Base-Base interactions energy: -704.361 where: short stacking energy: -306.562 Base-Backbone interact. energy: -1.732 local terms energy: -312.914904 where: bonds (distance) C4'-P energy: -57.664 bonds (distance) P-C4' energy: -65.892 flat angles C4'-P-C4' energy: -67.928 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -82.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -895.129094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.129094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.129094 (E_RNA) where: Base-Base interactions energy: -589.473 where: short stacking energy: -259.739 Base-Backbone interact. energy: 1.253 local terms energy: -306.909273 where: bonds (distance) C4'-P energy: -56.717 bonds (distance) P-C4' energy: -62.536 flat angles C4'-P-C4' energy: -65.590 flat angles P-C4'-P energy: -53.534 tors. eta vs tors. theta energy: -68.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -875.778323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.778323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.778323 (E_RNA) where: Base-Base interactions energy: -567.815 where: short stacking energy: -286.970 Base-Backbone interact. energy: -2.245 local terms energy: -305.718103 where: bonds (distance) C4'-P energy: -59.729 bonds (distance) P-C4' energy: -56.335 flat angles C4'-P-C4' energy: -62.125 flat angles P-C4'-P energy: -45.406 tors. eta vs tors. theta energy: -82.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -810.531442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.531442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.531442 (E_RNA) where: Base-Base interactions energy: -543.139 where: short stacking energy: -260.589 Base-Backbone interact. energy: -2.640 local terms energy: -264.753362 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -65.123 flat angles P-C4'-P energy: -36.996 tors. eta vs tors. theta energy: -69.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -601.164613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.164613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.164613 (E_RNA) where: Base-Base interactions energy: -363.841 where: short stacking energy: -178.893 Base-Backbone interact. energy: -3.675 local terms energy: -233.648571 where: bonds (distance) C4'-P energy: -56.007 bonds (distance) P-C4' energy: -54.926 flat angles C4'-P-C4' energy: -68.890 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -680.182061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.182061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.182061 (E_RNA) where: Base-Base interactions energy: -427.245 where: short stacking energy: -181.149 Base-Backbone interact. energy: -2.097 local terms energy: -250.840100 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -59.367 flat angles C4'-P-C4' energy: -62.874 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -627.849723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.849723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.849723 (E_RNA) where: Base-Base interactions energy: -393.480 where: short stacking energy: -177.872 Base-Backbone interact. energy: -2.433 local terms energy: -231.936787 where: bonds (distance) C4'-P energy: -53.497 bonds (distance) P-C4' energy: -52.700 flat angles C4'-P-C4' energy: -49.149 flat angles P-C4'-P energy: -40.242 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -339.407174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.407174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.407174 (E_RNA) where: Base-Base interactions energy: -146.609 where: short stacking energy: -114.079 Base-Backbone interact. energy: 1.948 local terms energy: -194.746242 where: bonds (distance) C4'-P energy: -53.191 bonds (distance) P-C4' energy: -63.434 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: 1.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -298.540502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.540502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.540502 (E_RNA) where: Base-Base interactions energy: -127.045 where: short stacking energy: -78.195 Base-Backbone interact. energy: -1.585 local terms energy: -169.911015 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: 8.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -292.545921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.545921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.545921 (E_RNA) where: Base-Base interactions energy: -118.943 where: short stacking energy: -85.092 Base-Backbone interact. energy: -1.066 local terms energy: -172.537473 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -8.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1018.190297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.190297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.190297 (E_RNA) where: Base-Base interactions energy: -688.262 where: short stacking energy: -286.644 Base-Backbone interact. energy: 0.791 local terms energy: -330.718681 where: bonds (distance) C4'-P energy: -56.274 bonds (distance) P-C4' energy: -69.001 flat angles C4'-P-C4' energy: -72.075 flat angles P-C4'-P energy: -51.931 tors. eta vs tors. theta energy: -81.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -885.152894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.152894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.152894 (E_RNA) where: Base-Base interactions energy: -577.373 where: short stacking energy: -262.592 Base-Backbone interact. energy: -1.751 local terms energy: -306.028967 where: bonds (distance) C4'-P energy: -69.674 bonds (distance) P-C4' energy: -62.053 flat angles C4'-P-C4' energy: -65.338 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -69.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -878.209976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.209976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.209976 (E_RNA) where: Base-Base interactions energy: -573.045 where: short stacking energy: -279.062 Base-Backbone interact. energy: -2.346 local terms energy: -302.819114 where: bonds (distance) C4'-P energy: -54.400 bonds (distance) P-C4' energy: -58.359 flat angles C4'-P-C4' energy: -63.284 flat angles P-C4'-P energy: -46.428 tors. eta vs tors. theta energy: -80.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -755.456075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.456075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.456075 (E_RNA) where: Base-Base interactions energy: -493.603 where: short stacking energy: -214.662 Base-Backbone interact. energy: -1.646 local terms energy: -260.206617 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -69.380 flat angles C4'-P-C4' energy: -61.185 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -702.636320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.636320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.636320 (E_RNA) where: Base-Base interactions energy: -448.623 where: short stacking energy: -221.039 Base-Backbone interact. energy: -1.990 local terms energy: -252.023330 where: bonds (distance) C4'-P energy: -53.637 bonds (distance) P-C4' energy: -62.308 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -590.265956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.265956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.265956 (E_RNA) where: Base-Base interactions energy: -359.979 where: short stacking energy: -166.797 Base-Backbone interact. energy: 0.164 local terms energy: -230.451487 where: bonds (distance) C4'-P energy: -58.169 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -60.822 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -23.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -641.758362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.758362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.758362 (E_RNA) where: Base-Base interactions energy: -401.701 where: short stacking energy: -182.693 Base-Backbone interact. energy: 0.192 local terms energy: -240.248982 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -59.570 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -56.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -303.623522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.623522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.623522 (E_RNA) where: Base-Base interactions energy: -127.496 where: short stacking energy: -97.445 Base-Backbone interact. energy: -0.829 local terms energy: -175.298898 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -56.630 flat angles C4'-P-C4' energy: -58.939 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -1.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -306.001720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.001720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.001720 (E_RNA) where: Base-Base interactions energy: -118.200 where: short stacking energy: -100.137 Base-Backbone interact. energy: 0.574 local terms energy: -188.375662 where: bonds (distance) C4'-P energy: -54.240 bonds (distance) P-C4' energy: -56.662 flat angles C4'-P-C4' energy: -53.893 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: 5.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -297.247410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.247410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.247410 (E_RNA) where: Base-Base interactions energy: -143.955 where: short stacking energy: -95.708 Base-Backbone interact. energy: 0.203 local terms energy: -153.494904 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: 5.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1037.112857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.112857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.112857 (E_RNA) where: Base-Base interactions energy: -713.550 where: short stacking energy: -294.312 Base-Backbone interact. energy: 2.515 local terms energy: -326.077661 where: bonds (distance) C4'-P energy: -62.043 bonds (distance) P-C4' energy: -65.744 flat angles C4'-P-C4' energy: -67.090 flat angles P-C4'-P energy: -47.720 tors. eta vs tors. theta energy: -83.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -897.632909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.632909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.632909 (E_RNA) where: Base-Base interactions energy: -603.251 where: short stacking energy: -296.220 Base-Backbone interact. energy: -0.437 local terms energy: -293.944364 where: bonds (distance) C4'-P energy: -57.047 bonds (distance) P-C4' energy: -60.364 flat angles C4'-P-C4' energy: -63.003 flat angles P-C4'-P energy: -43.374 tors. eta vs tors. theta energy: -70.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -845.916454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.916454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.916454 (E_RNA) where: Base-Base interactions energy: -563.997 where: short stacking energy: -243.185 Base-Backbone interact. energy: -1.305 local terms energy: -280.614524 where: bonds (distance) C4'-P energy: -52.753 bonds (distance) P-C4' energy: -66.086 flat angles C4'-P-C4' energy: -55.097 flat angles P-C4'-P energy: -40.944 tors. eta vs tors. theta energy: -65.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -777.479942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.479942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.479942 (E_RNA) where: Base-Base interactions energy: -516.012 where: short stacking energy: -213.515 Base-Backbone interact. energy: 0.412 local terms energy: -261.880031 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -62.020 flat angles C4'-P-C4' energy: -61.602 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -54.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -702.057118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.057118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.057118 (E_RNA) where: Base-Base interactions energy: -443.367 where: short stacking energy: -207.247 Base-Backbone interact. energy: 0.143 local terms energy: -258.833207 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -56.986 flat angles C4'-P-C4' energy: -61.379 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -618.516648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.516648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.516648 (E_RNA) where: Base-Base interactions energy: -356.020 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.425 local terms energy: -262.072102 where: bonds (distance) C4'-P energy: -61.851 bonds (distance) P-C4' energy: -62.661 flat angles C4'-P-C4' energy: -57.341 flat angles P-C4'-P energy: -44.426 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -590.330088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.330088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.330088 (E_RNA) where: Base-Base interactions energy: -359.225 where: short stacking energy: -152.099 Base-Backbone interact. energy: 2.725 local terms energy: -233.829679 where: bonds (distance) C4'-P energy: -64.104 bonds (distance) P-C4' energy: -51.401 flat angles C4'-P-C4' energy: -54.523 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -31.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -335.896003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.896003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.896003 (E_RNA) where: Base-Base interactions energy: -137.278 where: short stacking energy: -105.639 Base-Backbone interact. energy: -0.555 local terms energy: -198.062930 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -63.767 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -8.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -306.849330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.849330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.849330 (E_RNA) where: Base-Base interactions energy: -115.704 where: short stacking energy: -108.401 Base-Backbone interact. energy: -0.727 local terms energy: -190.418543 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -57.450 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -285.615936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.615936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.615936 (E_RNA) where: Base-Base interactions energy: -117.777 where: short stacking energy: -78.316 Base-Backbone interact. energy: 0.140 local terms energy: -167.978056 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -57.601 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: 3.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1021.405174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.405174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.405174 (E_RNA) where: Base-Base interactions energy: -698.221 where: short stacking energy: -310.357 Base-Backbone interact. energy: -0.865 local terms energy: -322.319240 where: bonds (distance) C4'-P energy: -71.376 bonds (distance) P-C4' energy: -61.241 flat angles C4'-P-C4' energy: -65.656 flat angles P-C4'-P energy: -40.058 tors. eta vs tors. theta energy: -83.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -908.691644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.691644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.691644 (E_RNA) where: Base-Base interactions energy: -585.585 where: short stacking energy: -287.549 Base-Backbone interact. energy: -1.294 local terms energy: -321.813268 where: bonds (distance) C4'-P energy: -58.085 bonds (distance) P-C4' energy: -67.621 flat angles C4'-P-C4' energy: -67.539 flat angles P-C4'-P energy: -48.385 tors. eta vs tors. theta energy: -80.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -888.626454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.626454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.626454 (E_RNA) where: Base-Base interactions energy: -586.495 where: short stacking energy: -259.513 Base-Backbone interact. energy: -2.842 local terms energy: -299.289178 where: bonds (distance) C4'-P energy: -62.230 bonds (distance) P-C4' energy: -60.509 flat angles C4'-P-C4' energy: -61.558 flat angles P-C4'-P energy: -46.787 tors. eta vs tors. theta energy: -68.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -827.348688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.348688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.348688 (E_RNA) where: Base-Base interactions energy: -546.895 where: short stacking energy: -235.629 Base-Backbone interact. energy: -0.892 local terms energy: -279.561302 where: bonds (distance) C4'-P energy: -58.467 bonds (distance) P-C4' energy: -61.179 flat angles C4'-P-C4' energy: -56.740 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -69.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -725.992172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.992172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.992172 (E_RNA) where: Base-Base interactions energy: -460.305 where: short stacking energy: -221.833 Base-Backbone interact. energy: -1.135 local terms energy: -264.551576 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -64.505 flat angles C4'-P-C4' energy: -62.258 flat angles P-C4'-P energy: -41.325 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -641.695582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.695582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.695582 (E_RNA) where: Base-Base interactions energy: -406.955 where: short stacking energy: -204.243 Base-Backbone interact. energy: -0.460 local terms energy: -234.280496 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -58.811 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -568.780281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.780281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.780281 (E_RNA) where: Base-Base interactions energy: -339.063 where: short stacking energy: -184.111 Base-Backbone interact. energy: -0.576 local terms energy: -229.141453 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -64.290 flat angles C4'-P-C4' energy: -50.617 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -378.025391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.025391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.025391 (E_RNA) where: Base-Base interactions energy: -167.298 where: short stacking energy: -105.871 Base-Backbone interact. energy: -0.216 local terms energy: -210.512015 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -57.625 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -10.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -274.535360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.535360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.535360 (E_RNA) where: Base-Base interactions energy: -102.701 where: short stacking energy: -80.147 Base-Backbone interact. energy: 1.603 local terms energy: -173.437521 where: bonds (distance) C4'-P energy: -53.529 bonds (distance) P-C4' energy: -53.586 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: 7.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -260.100097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.100097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.100097 (E_RNA) where: Base-Base interactions energy: -88.166 where: short stacking energy: -71.823 Base-Backbone interact. energy: 1.093 local terms energy: -173.026753 where: bonds (distance) C4'-P energy: -57.183 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: 7.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1039.890060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.890060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.890060 (E_RNA) where: Base-Base interactions energy: -696.047 where: short stacking energy: -304.243 Base-Backbone interact. energy: -1.611 local terms energy: -342.232124 where: bonds (distance) C4'-P energy: -69.413 bonds (distance) P-C4' energy: -68.579 flat angles C4'-P-C4' energy: -73.854 flat angles P-C4'-P energy: -44.916 tors. eta vs tors. theta energy: -85.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -884.597316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.597316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.597316 (E_RNA) where: Base-Base interactions energy: -567.173 where: short stacking energy: -270.670 Base-Backbone interact. energy: 0.144 local terms energy: -317.568937 where: bonds (distance) C4'-P energy: -59.455 bonds (distance) P-C4' energy: -68.082 flat angles C4'-P-C4' energy: -74.671 flat angles P-C4'-P energy: -55.898 tors. eta vs tors. theta energy: -59.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -906.630464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.630464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.630464 (E_RNA) where: Base-Base interactions energy: -601.172 where: short stacking energy: -275.283 Base-Backbone interact. energy: -1.213 local terms energy: -304.245463 where: bonds (distance) C4'-P energy: -63.351 bonds (distance) P-C4' energy: -58.401 flat angles C4'-P-C4' energy: -68.065 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -77.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -891.555395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.555395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.555395 (E_RNA) where: Base-Base interactions energy: -609.186 where: short stacking energy: -247.316 Base-Backbone interact. energy: -1.430 local terms energy: -280.939954 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -67.399 flat angles P-C4'-P energy: -38.350 tors. eta vs tors. theta energy: -72.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -747.422260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.422260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.422260 (E_RNA) where: Base-Base interactions energy: -484.013 where: short stacking energy: -241.319 Base-Backbone interact. energy: -1.093 local terms energy: -262.316098 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -64.332 flat angles C4'-P-C4' energy: -56.421 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -61.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -731.960302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.960302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.960302 (E_RNA) where: Base-Base interactions energy: -474.415 where: short stacking energy: -212.151 Base-Backbone interact. energy: -0.188 local terms energy: -257.356869 where: bonds (distance) C4'-P energy: -58.973 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -61.151 flat angles P-C4'-P energy: -47.653 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -584.939058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.939058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.939058 (E_RNA) where: Base-Base interactions energy: -356.355 where: short stacking energy: -178.685 Base-Backbone interact. energy: -1.283 local terms energy: -227.300747 where: bonds (distance) C4'-P energy: -51.047 bonds (distance) P-C4' energy: -61.178 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -45.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -303.057731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.057731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.057731 (E_RNA) where: Base-Base interactions energy: -127.068 where: short stacking energy: -96.310 Base-Backbone interact. energy: 1.338 local terms energy: -177.327788 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -56.602 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: 6.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -324.971961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.971961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.971961 (E_RNA) where: Base-Base interactions energy: -138.828 where: short stacking energy: -85.067 Base-Backbone interact. energy: 0.220 local terms energy: -186.364261 where: bonds (distance) C4'-P energy: -57.104 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -1.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -284.927237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.927237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.927237 (E_RNA) where: Base-Base interactions energy: -110.880 where: short stacking energy: -90.225 Base-Backbone interact. energy: 2.661 local terms energy: -176.707554 where: bonds (distance) C4'-P energy: -58.149 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: 6.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1029.420051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.420051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.420051 (E_RNA) where: Base-Base interactions energy: -693.958 where: short stacking energy: -295.902 Base-Backbone interact. energy: -3.360 local terms energy: -332.102473 where: bonds (distance) C4'-P energy: -57.865 bonds (distance) P-C4' energy: -68.472 flat angles C4'-P-C4' energy: -71.184 flat angles P-C4'-P energy: -49.204 tors. eta vs tors. theta energy: -85.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -895.176834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.176834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.176834 (E_RNA) where: Base-Base interactions energy: -597.644 where: short stacking energy: -262.122 Base-Backbone interact. energy: -0.862 local terms energy: -296.671018 where: bonds (distance) C4'-P energy: -62.817 bonds (distance) P-C4' energy: -57.182 flat angles C4'-P-C4' energy: -68.255 flat angles P-C4'-P energy: -44.939 tors. eta vs tors. theta energy: -63.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -935.997811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.997811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.997811 (E_RNA) where: Base-Base interactions energy: -622.690 where: short stacking energy: -289.253 Base-Backbone interact. energy: -0.815 local terms energy: -312.492268 where: bonds (distance) C4'-P energy: -62.338 bonds (distance) P-C4' energy: -66.739 flat angles C4'-P-C4' energy: -58.239 flat angles P-C4'-P energy: -45.503 tors. eta vs tors. theta energy: -79.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -878.485086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.485086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.485086 (E_RNA) where: Base-Base interactions energy: -568.248 where: short stacking energy: -230.580 Base-Backbone interact. energy: 1.754 local terms energy: -311.991205 where: bonds (distance) C4'-P energy: -68.746 bonds (distance) P-C4' energy: -66.628 flat angles C4'-P-C4' energy: -66.139 flat angles P-C4'-P energy: -47.021 tors. eta vs tors. theta energy: -63.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -781.916960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.916960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.916960 (E_RNA) where: Base-Base interactions energy: -504.444 where: short stacking energy: -232.887 Base-Backbone interact. energy: -1.157 local terms energy: -276.316203 where: bonds (distance) C4'-P energy: -62.924 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -68.954 flat angles P-C4'-P energy: -37.786 tors. eta vs tors. theta energy: -58.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -685.446023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.446023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.446023 (E_RNA) where: Base-Base interactions energy: -454.302 where: short stacking energy: -203.222 Base-Backbone interact. energy: -0.674 local terms energy: -230.469622 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -54.362 flat angles C4'-P-C4' energy: -62.119 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -549.101041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.101041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.101041 (E_RNA) where: Base-Base interactions energy: -325.828 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.127 local terms energy: -223.145585 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -56.449 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -360.213211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.213211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.213211 (E_RNA) where: Base-Base interactions energy: -145.986 where: short stacking energy: -122.272 Base-Backbone interact. energy: -1.685 local terms energy: -212.542427 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -64.971 flat angles C4'-P-C4' energy: -59.557 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -13.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -290.360937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.360937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.360937 (E_RNA) where: Base-Base interactions energy: -101.866 where: short stacking energy: -100.214 Base-Backbone interact. energy: -1.337 local terms energy: -187.157982 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -53.537 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -16.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -262.541450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.541450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.541450 (E_RNA) where: Base-Base interactions energy: -111.107 where: short stacking energy: -84.954 Base-Backbone interact. energy: -1.809 local terms energy: -149.625499 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: 13.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1028.833826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.833826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.833826 (E_RNA) where: Base-Base interactions energy: -712.977 where: short stacking energy: -303.583 Base-Backbone interact. energy: 0.747 local terms energy: -316.603069 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -71.828 flat angles C4'-P-C4' energy: -66.262 flat angles P-C4'-P energy: -40.765 tors. eta vs tors. theta energy: -86.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -971.875508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.875508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.875508 (E_RNA) where: Base-Base interactions energy: -630.307 where: short stacking energy: -303.383 Base-Backbone interact. energy: -1.290 local terms energy: -340.278723 where: bonds (distance) C4'-P energy: -66.743 bonds (distance) P-C4' energy: -64.372 flat angles C4'-P-C4' energy: -72.307 flat angles P-C4'-P energy: -50.564 tors. eta vs tors. theta energy: -86.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -869.963514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.963514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.963514 (E_RNA) where: Base-Base interactions energy: -580.217 where: short stacking energy: -255.035 Base-Backbone interact. energy: 0.238 local terms energy: -289.985065 where: bonds (distance) C4'-P energy: -56.050 bonds (distance) P-C4' energy: -62.108 flat angles C4'-P-C4' energy: -64.938 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -66.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -838.458897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.458897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.458897 (E_RNA) where: Base-Base interactions energy: -554.456 where: short stacking energy: -253.625 Base-Backbone interact. energy: 1.142 local terms energy: -285.144682 where: bonds (distance) C4'-P energy: -53.487 bonds (distance) P-C4' energy: -59.032 flat angles C4'-P-C4' energy: -62.400 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -68.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -851.363708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.363708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.363708 (E_RNA) where: Base-Base interactions energy: -569.386 where: short stacking energy: -242.793 Base-Backbone interact. energy: -0.337 local terms energy: -281.640834 where: bonds (distance) C4'-P energy: -58.666 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -60.727 flat angles P-C4'-P energy: -44.243 tors. eta vs tors. theta energy: -65.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -713.178369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.178369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.178369 (E_RNA) where: Base-Base interactions energy: -478.198 where: short stacking energy: -211.310 Base-Backbone interact. energy: -0.759 local terms energy: -234.221482 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -65.405 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -511.473276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.473276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.473276 (E_RNA) where: Base-Base interactions energy: -317.155 where: short stacking energy: -155.145 Base-Backbone interact. energy: 0.275 local terms energy: -194.593280 where: bonds (distance) C4'-P energy: -50.696 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -24.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -303.713707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.713707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.713707 (E_RNA) where: Base-Base interactions energy: -92.888 where: short stacking energy: -82.847 Base-Backbone interact. energy: -0.117 local terms energy: -210.708701 where: bonds (distance) C4'-P energy: -58.842 bonds (distance) P-C4' energy: -53.535 flat angles C4'-P-C4' energy: -54.753 flat angles P-C4'-P energy: -42.978 tors. eta vs tors. theta energy: -0.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -271.765225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.765225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.765225 (E_RNA) where: Base-Base interactions energy: -104.442 where: short stacking energy: -67.818 Base-Backbone interact. energy: -1.712 local terms energy: -165.611881 where: bonds (distance) C4'-P energy: -58.265 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: 19.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -322.749755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.749755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.749755 (E_RNA) where: Base-Base interactions energy: -127.558 where: short stacking energy: -115.192 Base-Backbone interact. energy: 0.252 local terms energy: -195.443777 where: bonds (distance) C4'-P energy: -60.235 bonds (distance) P-C4' energy: -56.804 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -40.131 tors. eta vs tors. theta energy: 4.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1023.372780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.372780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.372780 (E_RNA) where: Base-Base interactions energy: -690.180 where: short stacking energy: -287.817 Base-Backbone interact. energy: -1.583 local terms energy: -331.609286 where: bonds (distance) C4'-P energy: -62.360 bonds (distance) P-C4' energy: -69.766 flat angles C4'-P-C4' energy: -70.234 flat angles P-C4'-P energy: -41.957 tors. eta vs tors. theta energy: -87.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -952.226571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.226571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.226571 (E_RNA) where: Base-Base interactions energy: -636.772 where: short stacking energy: -289.102 Base-Backbone interact. energy: -1.739 local terms energy: -313.715813 where: bonds (distance) C4'-P energy: -63.485 bonds (distance) P-C4' energy: -55.190 flat angles C4'-P-C4' energy: -71.210 flat angles P-C4'-P energy: -48.561 tors. eta vs tors. theta energy: -75.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -900.782022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.782022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.782022 (E_RNA) where: Base-Base interactions energy: -616.555 where: short stacking energy: -251.133 Base-Backbone interact. energy: -2.626 local terms energy: -281.600773 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -64.286 flat angles C4'-P-C4' energy: -66.050 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -66.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -855.776449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.776449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.776449 (E_RNA) where: Base-Base interactions energy: -557.511 where: short stacking energy: -249.671 Base-Backbone interact. energy: -0.022 local terms energy: -298.243881 where: bonds (distance) C4'-P energy: -63.862 bonds (distance) P-C4' energy: -61.353 flat angles C4'-P-C4' energy: -66.411 flat angles P-C4'-P energy: -42.937 tors. eta vs tors. theta energy: -63.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -799.578051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.578051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.578051 (E_RNA) where: Base-Base interactions energy: -516.168 where: short stacking energy: -242.226 Base-Backbone interact. energy: -1.525 local terms energy: -281.884861 where: bonds (distance) C4'-P energy: -57.838 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -70.702 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -64.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -757.311996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.311996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.311996 (E_RNA) where: Base-Base interactions energy: -498.099 where: short stacking energy: -217.184 Base-Backbone interact. energy: -2.787 local terms energy: -256.426557 where: bonds (distance) C4'-P energy: -53.157 bonds (distance) P-C4' energy: -56.747 flat angles C4'-P-C4' energy: -67.267 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -503.642751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.642751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.642751 (E_RNA) where: Base-Base interactions energy: -295.026 where: short stacking energy: -139.650 Base-Backbone interact. energy: -0.771 local terms energy: -207.846558 where: bonds (distance) C4'-P energy: -55.940 bonds (distance) P-C4' energy: -47.870 flat angles C4'-P-C4' energy: -61.519 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -18.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -318.274968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.274968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.274968 (E_RNA) where: Base-Base interactions energy: -113.253 where: short stacking energy: -94.074 Base-Backbone interact. energy: 1.074 local terms energy: -206.095398 where: bonds (distance) C4'-P energy: -59.246 bonds (distance) P-C4' energy: -59.115 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -38.829 tors. eta vs tors. theta energy: -4.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -295.893198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.893198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.893198 (E_RNA) where: Base-Base interactions energy: -110.856 where: short stacking energy: -84.916 Base-Backbone interact. energy: 0.720 local terms energy: -185.757320 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -54.739 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -40.361 tors. eta vs tors. theta energy: 3.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -263.055176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.055176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.055176 (E_RNA) where: Base-Base interactions energy: -89.552 where: short stacking energy: -61.234 Base-Backbone interact. energy: 3.380 local terms energy: -176.883738 where: bonds (distance) C4'-P energy: -58.719 bonds (distance) P-C4' energy: -66.781 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: 9.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1018.183659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.183659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.183659 (E_RNA) where: Base-Base interactions energy: -682.770 where: short stacking energy: -295.576 Base-Backbone interact. energy: 0.544 local terms energy: -335.957936 where: bonds (distance) C4'-P energy: -66.454 bonds (distance) P-C4' energy: -72.096 flat angles C4'-P-C4' energy: -75.071 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -84.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -956.744080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.744080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.744080 (E_RNA) where: Base-Base interactions energy: -617.849 where: short stacking energy: -300.499 Base-Backbone interact. energy: -0.561 local terms energy: -338.334258 where: bonds (distance) C4'-P energy: -58.916 bonds (distance) P-C4' energy: -64.956 flat angles C4'-P-C4' energy: -77.225 flat angles P-C4'-P energy: -49.139 tors. eta vs tors. theta energy: -88.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -891.734338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.734338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.734338 (E_RNA) where: Base-Base interactions energy: -614.397 where: short stacking energy: -252.092 Base-Backbone interact. energy: -1.545 local terms energy: -275.793313 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -70.288 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -66.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -897.460159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.460159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.460159 (E_RNA) where: Base-Base interactions energy: -591.979 where: short stacking energy: -267.631 Base-Backbone interact. energy: -2.113 local terms energy: -303.368256 where: bonds (distance) C4'-P energy: -54.464 bonds (distance) P-C4' energy: -64.862 flat angles C4'-P-C4' energy: -66.250 flat angles P-C4'-P energy: -44.857 tors. eta vs tors. theta energy: -72.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -800.429415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.429415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.429415 (E_RNA) where: Base-Base interactions energy: -538.430 where: short stacking energy: -238.439 Base-Backbone interact. energy: 2.320 local terms energy: -264.319475 where: bonds (distance) C4'-P energy: -62.797 bonds (distance) P-C4' energy: -53.386 flat angles C4'-P-C4' energy: -52.116 flat angles P-C4'-P energy: -41.812 tors. eta vs tors. theta energy: -54.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -755.483517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.483517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.483517 (E_RNA) where: Base-Base interactions energy: -497.675 where: short stacking energy: -217.966 Base-Backbone interact. energy: -1.524 local terms energy: -256.284652 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -65.979 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -55.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -519.510535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.510535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.510535 (E_RNA) where: Base-Base interactions energy: -286.902 where: short stacking energy: -137.027 Base-Backbone interact. energy: -2.305 local terms energy: -230.303603 where: bonds (distance) C4'-P energy: -53.013 bonds (distance) P-C4' energy: -61.101 flat angles C4'-P-C4' energy: -55.048 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -399.257277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.257277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.257277 (E_RNA) where: Base-Base interactions energy: -182.964 where: short stacking energy: -95.907 Base-Backbone interact. energy: -1.495 local terms energy: -214.798353 where: bonds (distance) C4'-P energy: -64.196 bonds (distance) P-C4' energy: -57.651 flat angles C4'-P-C4' energy: -55.850 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -10.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -305.739503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.739503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.739503 (E_RNA) where: Base-Base interactions energy: -100.439 where: short stacking energy: -91.881 Base-Backbone interact. energy: 0.076 local terms energy: -205.376333 where: bonds (distance) C4'-P energy: -52.937 bonds (distance) P-C4' energy: -68.408 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -11.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -273.296381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.296381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.296381 (E_RNA) where: Base-Base interactions energy: -86.451 where: short stacking energy: -82.981 Base-Backbone interact. energy: -0.237 local terms energy: -186.608550 where: bonds (distance) C4'-P energy: -55.009 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -55.933 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: 8.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1009.502755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.502755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.502755 (E_RNA) where: Base-Base interactions energy: -668.639 where: short stacking energy: -311.340 Base-Backbone interact. energy: -1.112 local terms energy: -339.752451 where: bonds (distance) C4'-P energy: -65.380 bonds (distance) P-C4' energy: -67.447 flat angles C4'-P-C4' energy: -73.569 flat angles P-C4'-P energy: -49.423 tors. eta vs tors. theta energy: -83.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -984.395550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.395550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.395550 (E_RNA) where: Base-Base interactions energy: -675.622 where: short stacking energy: -274.601 Base-Backbone interact. energy: -0.709 local terms energy: -308.065126 where: bonds (distance) C4'-P energy: -55.074 bonds (distance) P-C4' energy: -60.226 flat angles C4'-P-C4' energy: -69.289 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -85.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -895.454394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.454394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.454394 (E_RNA) where: Base-Base interactions energy: -587.175 where: short stacking energy: -270.155 Base-Backbone interact. energy: -0.300 local terms energy: -307.979283 where: bonds (distance) C4'-P energy: -55.990 bonds (distance) P-C4' energy: -59.737 flat angles C4'-P-C4' energy: -72.982 flat angles P-C4'-P energy: -47.595 tors. eta vs tors. theta energy: -71.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -878.058243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.058243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.058243 (E_RNA) where: Base-Base interactions energy: -579.975 where: short stacking energy: -250.777 Base-Backbone interact. energy: -1.436 local terms energy: -296.646893 where: bonds (distance) C4'-P energy: -51.249 bonds (distance) P-C4' energy: -67.881 flat angles C4'-P-C4' energy: -65.248 flat angles P-C4'-P energy: -44.696 tors. eta vs tors. theta energy: -67.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -799.722636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.722636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.722636 (E_RNA) where: Base-Base interactions energy: -525.403 where: short stacking energy: -215.398 Base-Backbone interact. energy: -2.906 local terms energy: -271.413072 where: bonds (distance) C4'-P energy: -68.738 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -63.579 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -57.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -706.815106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.815106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.815106 (E_RNA) where: Base-Base interactions energy: -443.650 where: short stacking energy: -194.896 Base-Backbone interact. energy: 2.738 local terms energy: -265.903533 where: bonds (distance) C4'-P energy: -64.829 bonds (distance) P-C4' energy: -56.825 flat angles C4'-P-C4' energy: -62.155 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -538.663513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.663513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.663513 (E_RNA) where: Base-Base interactions energy: -323.436 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.935 local terms energy: -214.292856 where: bonds (distance) C4'-P energy: -56.765 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -50.390 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -35.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -386.587373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.587373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.587373 (E_RNA) where: Base-Base interactions energy: -179.737 where: short stacking energy: -120.674 Base-Backbone interact. energy: -1.087 local terms energy: -205.763051 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -66.239 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -305.593610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.593610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.593610 (E_RNA) where: Base-Base interactions energy: -125.154 where: short stacking energy: -89.841 Base-Backbone interact. energy: -1.452 local terms energy: -178.987034 where: bonds (distance) C4'-P energy: -50.129 bonds (distance) P-C4' energy: -63.571 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: 8.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -252.601732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.601732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.601732 (E_RNA) where: Base-Base interactions energy: -81.698 where: short stacking energy: -75.082 Base-Backbone interact. energy: 0.523 local terms energy: -171.427382 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: 8.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1007.098378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.098378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.098378 (E_RNA) where: Base-Base interactions energy: -667.117 where: short stacking energy: -319.183 Base-Backbone interact. energy: -0.811 local terms energy: -339.170316 where: bonds (distance) C4'-P energy: -55.250 bonds (distance) P-C4' energy: -63.665 flat angles C4'-P-C4' energy: -75.575 flat angles P-C4'-P energy: -49.584 tors. eta vs tors. theta energy: -95.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -911.947944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.947944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.947944 (E_RNA) where: Base-Base interactions energy: -587.469 where: short stacking energy: -252.732 Base-Backbone interact. energy: 2.522 local terms energy: -327.000771 where: bonds (distance) C4'-P energy: -64.770 bonds (distance) P-C4' energy: -64.647 flat angles C4'-P-C4' energy: -75.237 flat angles P-C4'-P energy: -49.548 tors. eta vs tors. theta energy: -72.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -948.289020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.289020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.289020 (E_RNA) where: Base-Base interactions energy: -650.402 where: short stacking energy: -292.241 Base-Backbone interact. energy: 0.125 local terms energy: -298.012095 where: bonds (distance) C4'-P energy: -54.870 bonds (distance) P-C4' energy: -53.722 flat angles C4'-P-C4' energy: -67.054 flat angles P-C4'-P energy: -41.103 tors. eta vs tors. theta energy: -81.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -842.001766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.001766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.001766 (E_RNA) where: Base-Base interactions energy: -560.776 where: short stacking energy: -249.010 Base-Backbone interact. energy: -1.618 local terms energy: -279.608225 where: bonds (distance) C4'-P energy: -65.797 bonds (distance) P-C4' energy: -52.092 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -68.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -810.003732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.003732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.003732 (E_RNA) where: Base-Base interactions energy: -547.273 where: short stacking energy: -240.081 Base-Backbone interact. energy: -1.333 local terms energy: -261.397569 where: bonds (distance) C4'-P energy: -51.932 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -59.339 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -61.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -665.418330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.418330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.418330 (E_RNA) where: Base-Base interactions energy: -415.939 where: short stacking energy: -194.026 Base-Backbone interact. energy: -1.624 local terms energy: -247.855483 where: bonds (distance) C4'-P energy: -57.197 bonds (distance) P-C4' energy: -56.951 flat angles C4'-P-C4' energy: -52.415 flat angles P-C4'-P energy: -42.401 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -520.700357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.700357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.700357 (E_RNA) where: Base-Base interactions energy: -289.267 where: short stacking energy: -141.363 Base-Backbone interact. energy: -1.814 local terms energy: -229.619605 where: bonds (distance) C4'-P energy: -59.590 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -479.276400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.276400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.276400 (E_RNA) where: Base-Base interactions energy: -267.136 where: short stacking energy: -145.783 Base-Backbone interact. energy: 3.110 local terms energy: -215.250415 where: bonds (distance) C4'-P energy: -54.079 bonds (distance) P-C4' energy: -59.449 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -26.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -344.733233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.733233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.733233 (E_RNA) where: Base-Base interactions energy: -148.910 where: short stacking energy: -95.061 Base-Backbone interact. energy: -1.769 local terms energy: -194.054808 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -53.714 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -11.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -263.282157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.282157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.282157 (E_RNA) where: Base-Base interactions energy: -116.099 where: short stacking energy: -55.498 Base-Backbone interact. energy: 1.725 local terms energy: -148.908856 where: bonds (distance) C4'-P energy: -56.797 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: 18.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1020.853377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.853377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.853377 (E_RNA) where: Base-Base interactions energy: -670.207 where: short stacking energy: -314.955 Base-Backbone interact. energy: -0.806 local terms energy: -349.840497 where: bonds (distance) C4'-P energy: -57.428 bonds (distance) P-C4' energy: -66.407 flat angles C4'-P-C4' energy: -80.861 flat angles P-C4'-P energy: -53.003 tors. eta vs tors. theta energy: -92.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -909.247475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.247475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.247475 (E_RNA) where: Base-Base interactions energy: -609.343 where: short stacking energy: -240.454 Base-Backbone interact. energy: -0.143 local terms energy: -299.760848 where: bonds (distance) C4'-P energy: -68.659 bonds (distance) P-C4' energy: -71.457 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -41.052 tors. eta vs tors. theta energy: -66.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -938.953311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.953311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.953311 (E_RNA) where: Base-Base interactions energy: -627.750 where: short stacking energy: -268.126 Base-Backbone interact. energy: -0.591 local terms energy: -310.612059 where: bonds (distance) C4'-P energy: -64.351 bonds (distance) P-C4' energy: -54.859 flat angles C4'-P-C4' energy: -73.576 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -76.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -844.522962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.522962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.522962 (E_RNA) where: Base-Base interactions energy: -559.123 where: short stacking energy: -241.540 Base-Backbone interact. energy: -1.106 local terms energy: -284.294361 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -62.325 flat angles C4'-P-C4' energy: -62.707 flat angles P-C4'-P energy: -48.947 tors. eta vs tors. theta energy: -58.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -824.050412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.050412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.050412 (E_RNA) where: Base-Base interactions energy: -532.197 where: short stacking energy: -237.837 Base-Backbone interact. energy: -1.543 local terms energy: -290.309772 where: bonds (distance) C4'-P energy: -66.086 bonds (distance) P-C4' energy: -54.778 flat angles C4'-P-C4' energy: -63.769 flat angles P-C4'-P energy: -42.890 tors. eta vs tors. theta energy: -62.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -684.207396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.207396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.207396 (E_RNA) where: Base-Base interactions energy: -439.547 where: short stacking energy: -196.170 Base-Backbone interact. energy: 4.907 local terms energy: -249.566761 where: bonds (distance) C4'-P energy: -49.738 bonds (distance) P-C4' energy: -62.970 flat angles C4'-P-C4' energy: -57.770 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -562.586497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.586497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.586497 (E_RNA) where: Base-Base interactions energy: -307.950 where: short stacking energy: -140.812 Base-Backbone interact. energy: -2.029 local terms energy: -252.606954 where: bonds (distance) C4'-P energy: -56.676 bonds (distance) P-C4' energy: -65.029 flat angles C4'-P-C4' energy: -63.348 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -32.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -451.008780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.008780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.008780 (E_RNA) where: Base-Base interactions energy: -237.335 where: short stacking energy: -120.645 Base-Backbone interact. energy: 2.360 local terms energy: -216.034236 where: bonds (distance) C4'-P energy: -58.832 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -316.651069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.651069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.651069 (E_RNA) where: Base-Base interactions energy: -141.503 where: short stacking energy: -114.275 Base-Backbone interact. energy: -1.351 local terms energy: -173.797438 where: bonds (distance) C4'-P energy: -55.672 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -52.250 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -3.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -275.248407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.248407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.248407 (E_RNA) where: Base-Base interactions energy: -89.776 where: short stacking energy: -85.091 Base-Backbone interact. energy: -0.665 local terms energy: -184.807389 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -68.057 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1027.153621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.153621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.153621 (E_RNA) where: Base-Base interactions energy: -688.720 where: short stacking energy: -320.846 Base-Backbone interact. energy: -1.414 local terms energy: -337.019355 where: bonds (distance) C4'-P energy: -58.341 bonds (distance) P-C4' energy: -66.017 flat angles C4'-P-C4' energy: -71.128 flat angles P-C4'-P energy: -47.405 tors. eta vs tors. theta energy: -94.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -991.079964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.079964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.079964 (E_RNA) where: Base-Base interactions energy: -660.027 where: short stacking energy: -281.480 Base-Backbone interact. energy: -0.231 local terms energy: -330.821955 where: bonds (distance) C4'-P energy: -65.426 bonds (distance) P-C4' energy: -68.944 flat angles C4'-P-C4' energy: -70.916 flat angles P-C4'-P energy: -44.103 tors. eta vs tors. theta energy: -81.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -868.223081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.223081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.223081 (E_RNA) where: Base-Base interactions energy: -587.364 where: short stacking energy: -231.569 Base-Backbone interact. energy: 3.959 local terms energy: -284.818348 where: bonds (distance) C4'-P energy: -60.854 bonds (distance) P-C4' energy: -56.983 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -50.508 tors. eta vs tors. theta energy: -62.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -861.642915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.642915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.642915 (E_RNA) where: Base-Base interactions energy: -559.789 where: short stacking energy: -250.176 Base-Backbone interact. energy: -2.609 local terms energy: -299.244208 where: bonds (distance) C4'-P energy: -53.254 bonds (distance) P-C4' energy: -64.240 flat angles C4'-P-C4' energy: -71.435 flat angles P-C4'-P energy: -48.628 tors. eta vs tors. theta energy: -61.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -804.589521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.589521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.589521 (E_RNA) where: Base-Base interactions energy: -519.618 where: short stacking energy: -234.691 Base-Backbone interact. energy: -1.301 local terms energy: -283.670228 where: bonds (distance) C4'-P energy: -54.748 bonds (distance) P-C4' energy: -67.219 flat angles C4'-P-C4' energy: -57.891 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -64.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -690.336429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.336429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.336429 (E_RNA) where: Base-Base interactions energy: -425.313 where: short stacking energy: -176.463 Base-Backbone interact. energy: 2.306 local terms energy: -267.329155 where: bonds (distance) C4'-P energy: -63.250 bonds (distance) P-C4' energy: -60.864 flat angles C4'-P-C4' energy: -57.855 flat angles P-C4'-P energy: -45.572 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -528.920885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.920885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.920885 (E_RNA) where: Base-Base interactions energy: -283.007 where: short stacking energy: -144.035 Base-Backbone interact. energy: -0.954 local terms energy: -244.960245 where: bonds (distance) C4'-P energy: -61.095 bonds (distance) P-C4' energy: -67.315 flat angles C4'-P-C4' energy: -57.619 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -22.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -473.576047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.576047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.576047 (E_RNA) where: Base-Base interactions energy: -275.219 where: short stacking energy: -143.942 Base-Backbone interact. energy: 2.769 local terms energy: -201.125726 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -59.290 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -309.859682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.859682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.859682 (E_RNA) where: Base-Base interactions energy: -119.824 where: short stacking energy: -92.016 Base-Backbone interact. energy: -0.966 local terms energy: -189.069341 where: bonds (distance) C4'-P energy: -61.241 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -270.379098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.379098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.379098 (E_RNA) where: Base-Base interactions energy: -85.407 where: short stacking energy: -76.863 Base-Backbone interact. energy: -1.356 local terms energy: -183.615985 where: bonds (distance) C4'-P energy: -56.689 bonds (distance) P-C4' energy: -61.845 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: 9.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1041.757721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.757721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.757721 (E_RNA) where: Base-Base interactions energy: -695.740 where: short stacking energy: -309.561 Base-Backbone interact. energy: -3.099 local terms energy: -342.918592 where: bonds (distance) C4'-P energy: -65.478 bonds (distance) P-C4' energy: -69.272 flat angles C4'-P-C4' energy: -69.792 flat angles P-C4'-P energy: -46.632 tors. eta vs tors. theta energy: -91.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -957.264422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.264422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.264422 (E_RNA) where: Base-Base interactions energy: -626.547 where: short stacking energy: -302.661 Base-Backbone interact. energy: -3.276 local terms energy: -327.441075 where: bonds (distance) C4'-P energy: -55.057 bonds (distance) P-C4' energy: -62.313 flat angles C4'-P-C4' energy: -72.241 flat angles P-C4'-P energy: -47.133 tors. eta vs tors. theta energy: -90.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -901.569826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.569826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.569826 (E_RNA) where: Base-Base interactions energy: -583.685 where: short stacking energy: -274.027 Base-Backbone interact. energy: -0.924 local terms energy: -316.961482 where: bonds (distance) C4'-P energy: -62.753 bonds (distance) P-C4' energy: -60.891 flat angles C4'-P-C4' energy: -73.406 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -82.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -843.272484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.272484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.272484 (E_RNA) where: Base-Base interactions energy: -557.896 where: short stacking energy: -237.395 Base-Backbone interact. energy: -1.203 local terms energy: -284.173363 where: bonds (distance) C4'-P energy: -60.990 bonds (distance) P-C4' energy: -59.041 flat angles C4'-P-C4' energy: -62.287 flat angles P-C4'-P energy: -40.964 tors. eta vs tors. theta energy: -60.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -797.483642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.483642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.483642 (E_RNA) where: Base-Base interactions energy: -517.770 where: short stacking energy: -224.886 Base-Backbone interact. energy: 0.066 local terms energy: -279.779312 where: bonds (distance) C4'-P energy: -68.078 bonds (distance) P-C4' energy: -55.864 flat angles C4'-P-C4' energy: -56.078 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -62.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -717.972833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.972833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.972833 (E_RNA) where: Base-Base interactions energy: -454.965 where: short stacking energy: -227.967 Base-Backbone interact. energy: 0.023 local terms energy: -263.030297 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -57.888 flat angles C4'-P-C4' energy: -64.637 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -61.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -484.167804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.167804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.167804 (E_RNA) where: Base-Base interactions energy: -264.247 where: short stacking energy: -140.984 Base-Backbone interact. energy: 0.533 local terms energy: -220.453880 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -65.364 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -40.451 tors. eta vs tors. theta energy: -11.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -496.911767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.911767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.911767 (E_RNA) where: Base-Base interactions energy: -257.037 where: short stacking energy: -141.291 Base-Backbone interact. energy: -1.274 local terms energy: -238.601088 where: bonds (distance) C4'-P energy: -56.720 bonds (distance) P-C4' energy: -51.266 flat angles C4'-P-C4' energy: -56.960 flat angles P-C4'-P energy: -42.117 tors. eta vs tors. theta energy: -31.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -300.924146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.924146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.924146 (E_RNA) where: Base-Base interactions energy: -140.725 where: short stacking energy: -84.916 Base-Backbone interact. energy: 1.424 local terms energy: -161.622967 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -59.262 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: 1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -294.493153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.493153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.493153 (E_RNA) where: Base-Base interactions energy: -110.497 where: short stacking energy: -80.417 Base-Backbone interact. energy: -1.109 local terms energy: -182.887419 where: bonds (distance) C4'-P energy: -57.965 bonds (distance) P-C4' energy: -61.873 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -3.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1019.988707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.988707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.988707 (E_RNA) where: Base-Base interactions energy: -680.277 where: short stacking energy: -317.613 Base-Backbone interact. energy: -1.063 local terms energy: -338.648251 where: bonds (distance) C4'-P energy: -55.714 bonds (distance) P-C4' energy: -64.535 flat angles C4'-P-C4' energy: -77.401 flat angles P-C4'-P energy: -52.269 tors. eta vs tors. theta energy: -88.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1001.015742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.015742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.015742 (E_RNA) where: Base-Base interactions energy: -672.577 where: short stacking energy: -287.163 Base-Backbone interact. energy: -1.171 local terms energy: -327.267922 where: bonds (distance) C4'-P energy: -53.971 bonds (distance) P-C4' energy: -72.594 flat angles C4'-P-C4' energy: -67.257 flat angles P-C4'-P energy: -51.668 tors. eta vs tors. theta energy: -81.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -885.727396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.727396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.727396 (E_RNA) where: Base-Base interactions energy: -586.660 where: short stacking energy: -258.094 Base-Backbone interact. energy: -1.301 local terms energy: -297.766554 where: bonds (distance) C4'-P energy: -59.948 bonds (distance) P-C4' energy: -57.589 flat angles C4'-P-C4' energy: -73.195 flat angles P-C4'-P energy: -42.859 tors. eta vs tors. theta energy: -64.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -882.160376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.160376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.160376 (E_RNA) where: Base-Base interactions energy: -573.226 where: short stacking energy: -266.824 Base-Backbone interact. energy: -0.935 local terms energy: -307.999104 where: bonds (distance) C4'-P energy: -64.037 bonds (distance) P-C4' energy: -57.608 flat angles C4'-P-C4' energy: -60.989 flat angles P-C4'-P energy: -50.151 tors. eta vs tors. theta energy: -75.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -794.090152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.090152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.090152 (E_RNA) where: Base-Base interactions energy: -511.185 where: short stacking energy: -228.676 Base-Backbone interact. energy: -0.775 local terms energy: -282.130287 where: bonds (distance) C4'-P energy: -59.714 bonds (distance) P-C4' energy: -65.677 flat angles C4'-P-C4' energy: -52.670 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -61.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -661.380418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.380418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.380418 (E_RNA) where: Base-Base interactions energy: -414.762 where: short stacking energy: -213.149 Base-Backbone interact. energy: 0.272 local terms energy: -246.890189 where: bonds (distance) C4'-P energy: -56.651 bonds (distance) P-C4' energy: -57.465 flat angles C4'-P-C4' energy: -55.624 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -468.120072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.120072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.120072 (E_RNA) where: Base-Base interactions energy: -240.725 where: short stacking energy: -135.476 Base-Backbone interact. energy: -0.961 local terms energy: -226.433365 where: bonds (distance) C4'-P energy: -53.509 bonds (distance) P-C4' energy: -62.116 flat angles C4'-P-C4' energy: -58.310 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -20.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -468.860956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.860956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.860956 (E_RNA) where: Base-Base interactions energy: -255.937 where: short stacking energy: -126.091 Base-Backbone interact. energy: -2.125 local terms energy: -210.798059 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -66.414 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -18.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -291.953426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.953426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.953426 (E_RNA) where: Base-Base interactions energy: -108.068 where: short stacking energy: -106.426 Base-Backbone interact. energy: -0.970 local terms energy: -182.914821 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -47.766 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -8.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -287.808109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.808109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.808109 (E_RNA) where: Base-Base interactions energy: -107.330 where: short stacking energy: -79.734 Base-Backbone interact. energy: -0.493 local terms energy: -179.985087 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -62.625 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: 0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1018.154793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.154793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.154793 (E_RNA) where: Base-Base interactions energy: -685.118 where: short stacking energy: -298.962 Base-Backbone interact. energy: -1.883 local terms energy: -331.154028 where: bonds (distance) C4'-P energy: -51.568 bonds (distance) P-C4' energy: -69.141 flat angles C4'-P-C4' energy: -65.472 flat angles P-C4'-P energy: -52.258 tors. eta vs tors. theta energy: -92.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -991.804356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.804356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.804356 (E_RNA) where: Base-Base interactions energy: -662.527 where: short stacking energy: -298.931 Base-Backbone interact. energy: 0.802 local terms energy: -330.079348 where: bonds (distance) C4'-P energy: -56.150 bonds (distance) P-C4' energy: -61.511 flat angles C4'-P-C4' energy: -70.414 flat angles P-C4'-P energy: -47.205 tors. eta vs tors. theta energy: -94.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -915.016193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.016193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.016193 (E_RNA) where: Base-Base interactions energy: -605.006 where: short stacking energy: -253.923 Base-Backbone interact. energy: -0.676 local terms energy: -309.333942 where: bonds (distance) C4'-P energy: -53.000 bonds (distance) P-C4' energy: -70.988 flat angles C4'-P-C4' energy: -73.473 flat angles P-C4'-P energy: -41.176 tors. eta vs tors. theta energy: -70.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -875.095672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.095672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.095672 (E_RNA) where: Base-Base interactions energy: -601.555 where: short stacking energy: -246.804 Base-Backbone interact. energy: -1.886 local terms energy: -271.655047 where: bonds (distance) C4'-P energy: -50.745 bonds (distance) P-C4' energy: -59.257 flat angles C4'-P-C4' energy: -65.747 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -62.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -834.873722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.873722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.873722 (E_RNA) where: Base-Base interactions energy: -540.265 where: short stacking energy: -254.736 Base-Backbone interact. energy: -1.066 local terms energy: -293.542258 where: bonds (distance) C4'-P energy: -49.871 bonds (distance) P-C4' energy: -54.196 flat angles C4'-P-C4' energy: -63.554 flat angles P-C4'-P energy: -47.635 tors. eta vs tors. theta energy: -78.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -662.929552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.929552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.929552 (E_RNA) where: Base-Base interactions energy: -395.170 where: short stacking energy: -212.998 Base-Backbone interact. energy: -1.684 local terms energy: -266.075105 where: bonds (distance) C4'-P energy: -56.620 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -60.716 flat angles P-C4'-P energy: -42.988 tors. eta vs tors. theta energy: -58.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -519.865040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.865040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.865040 (E_RNA) where: Base-Base interactions energy: -295.739 where: short stacking energy: -138.668 Base-Backbone interact. energy: 4.668 local terms energy: -228.793853 where: bonds (distance) C4'-P energy: -50.643 bonds (distance) P-C4' energy: -56.272 flat angles C4'-P-C4' energy: -61.481 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -23.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -418.785343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.785343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.785343 (E_RNA) where: Base-Base interactions energy: -203.503 where: short stacking energy: -113.311 Base-Backbone interact. energy: 0.071 local terms energy: -215.354181 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -62.577 flat angles C4'-P-C4' energy: -60.862 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -12.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -370.158621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.158621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.158621 (E_RNA) where: Base-Base interactions energy: -163.664 where: short stacking energy: -114.258 Base-Backbone interact. energy: -0.349 local terms energy: -206.145773 where: bonds (distance) C4'-P energy: -50.734 bonds (distance) P-C4' energy: -53.370 flat angles C4'-P-C4' energy: -57.818 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -14.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -283.478224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.478224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.478224 (E_RNA) where: Base-Base interactions energy: -114.843 where: short stacking energy: -104.074 Base-Backbone interact. energy: 0.334 local terms energy: -168.969514 where: bonds (distance) C4'-P energy: -59.434 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: 2.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1023.397677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.397677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.397677 (E_RNA) where: Base-Base interactions energy: -694.790 where: short stacking energy: -323.813 Base-Backbone interact. energy: -1.205 local terms energy: -327.402145 where: bonds (distance) C4'-P energy: -66.027 bonds (distance) P-C4' energy: -56.527 flat angles C4'-P-C4' energy: -72.323 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -94.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1000.730069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.730069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.730069 (E_RNA) where: Base-Base interactions energy: -672.296 where: short stacking energy: -298.571 Base-Backbone interact. energy: 0.491 local terms energy: -328.925570 where: bonds (distance) C4'-P energy: -58.969 bonds (distance) P-C4' energy: -64.969 flat angles C4'-P-C4' energy: -74.171 flat angles P-C4'-P energy: -45.365 tors. eta vs tors. theta energy: -85.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -947.973910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.973910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.973910 (E_RNA) where: Base-Base interactions energy: -669.141 where: short stacking energy: -289.043 Base-Backbone interact. energy: 0.165 local terms energy: -278.997230 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -62.244 flat angles P-C4'-P energy: -43.351 tors. eta vs tors. theta energy: -74.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -887.331085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.331085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.331085 (E_RNA) where: Base-Base interactions energy: -613.812 where: short stacking energy: -243.921 Base-Backbone interact. energy: -0.242 local terms energy: -273.276609 where: bonds (distance) C4'-P energy: -52.802 bonds (distance) P-C4' energy: -55.936 flat angles C4'-P-C4' energy: -68.919 flat angles P-C4'-P energy: -44.365 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -788.420303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.420303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.420303 (E_RNA) where: Base-Base interactions energy: -502.313 where: short stacking energy: -235.826 Base-Backbone interact. energy: -1.457 local terms energy: -284.649937 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -62.109 flat angles C4'-P-C4' energy: -71.736 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -68.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -636.673639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.673639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.673639 (E_RNA) where: Base-Base interactions energy: -373.515 where: short stacking energy: -181.686 Base-Backbone interact. energy: 0.079 local terms energy: -263.237320 where: bonds (distance) C4'-P energy: -68.786 bonds (distance) P-C4' energy: -58.712 flat angles C4'-P-C4' energy: -55.557 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -487.999331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.999331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.999331 (E_RNA) where: Base-Base interactions energy: -273.976 where: short stacking energy: -149.384 Base-Backbone interact. energy: 0.164 local terms energy: -214.187714 where: bonds (distance) C4'-P energy: -55.264 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -20.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -445.704320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.704320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.704320 (E_RNA) where: Base-Base interactions energy: -222.809 where: short stacking energy: -124.308 Base-Backbone interact. energy: -0.530 local terms energy: -222.365422 where: bonds (distance) C4'-P energy: -55.493 bonds (distance) P-C4' energy: -56.766 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -38.588 tors. eta vs tors. theta energy: -18.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -325.069853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.069853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.069853 (E_RNA) where: Base-Base interactions energy: -155.291 where: short stacking energy: -111.186 Base-Backbone interact. energy: 1.198 local terms energy: -170.976989 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -54.568 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -1.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -261.558237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.558237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.558237 (E_RNA) where: Base-Base interactions energy: -87.767 where: short stacking energy: -69.951 Base-Backbone interact. energy: -0.920 local terms energy: -172.870794 where: bonds (distance) C4'-P energy: -59.926 bonds (distance) P-C4' energy: -52.713 flat angles C4'-P-C4' energy: -54.506 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: 7.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -997.842506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.842506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.842506 (E_RNA) where: Base-Base interactions energy: -650.597 where: short stacking energy: -311.468 Base-Backbone interact. energy: -0.442 local terms energy: -346.803988 where: bonds (distance) C4'-P energy: -66.925 bonds (distance) P-C4' energy: -68.635 flat angles C4'-P-C4' energy: -73.040 flat angles P-C4'-P energy: -46.066 tors. eta vs tors. theta energy: -92.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -982.758513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.758513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.758513 (E_RNA) where: Base-Base interactions energy: -655.306 where: short stacking energy: -294.866 Base-Backbone interact. energy: -0.009 local terms energy: -327.443411 where: bonds (distance) C4'-P energy: -64.532 bonds (distance) P-C4' energy: -60.343 flat angles C4'-P-C4' energy: -65.085 flat angles P-C4'-P energy: -51.259 tors. eta vs tors. theta energy: -86.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -933.652586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.652586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.652586 (E_RNA) where: Base-Base interactions energy: -646.009 where: short stacking energy: -271.059 Base-Backbone interact. energy: 0.384 local terms energy: -288.027069 where: bonds (distance) C4'-P energy: -53.183 bonds (distance) P-C4' energy: -50.349 flat angles C4'-P-C4' energy: -61.696 flat angles P-C4'-P energy: -41.054 tors. eta vs tors. theta energy: -81.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -853.617005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.617005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.617005 (E_RNA) where: Base-Base interactions energy: -577.262 where: short stacking energy: -247.947 Base-Backbone interact. energy: -0.878 local terms energy: -275.477130 where: bonds (distance) C4'-P energy: -67.330 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -67.076 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -54.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -850.065146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.065146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.065146 (E_RNA) where: Base-Base interactions energy: -550.287 where: short stacking energy: -266.244 Base-Backbone interact. energy: 0.852 local terms energy: -300.629985 where: bonds (distance) C4'-P energy: -53.577 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -68.411 flat angles P-C4'-P energy: -40.248 tors. eta vs tors. theta energy: -87.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -619.303890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.303890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.303890 (E_RNA) where: Base-Base interactions energy: -359.565 where: short stacking energy: -187.446 Base-Backbone interact. energy: -1.653 local terms energy: -258.085435 where: bonds (distance) C4'-P energy: -66.217 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -55.661 flat angles P-C4'-P energy: -43.295 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -492.596929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.596929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.596929 (E_RNA) where: Base-Base interactions energy: -272.656 where: short stacking energy: -151.471 Base-Backbone interact. energy: 2.197 local terms energy: -222.137473 where: bonds (distance) C4'-P energy: -56.704 bonds (distance) P-C4' energy: -60.589 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -41.518 tors. eta vs tors. theta energy: -13.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -500.452648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.452648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.452648 (E_RNA) where: Base-Base interactions energy: -299.778 where: short stacking energy: -152.624 Base-Backbone interact. energy: -0.811 local terms energy: -199.863859 where: bonds (distance) C4'-P energy: -54.258 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -12.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -316.016240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.016240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.016240 (E_RNA) where: Base-Base interactions energy: -144.961 where: short stacking energy: -95.625 Base-Backbone interact. energy: -1.812 local terms energy: -169.243350 where: bonds (distance) C4'-P energy: -50.433 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -5.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -292.526446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.526446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.526446 (E_RNA) where: Base-Base interactions energy: -123.615 where: short stacking energy: -74.896 Base-Backbone interact. energy: 7.504 local terms energy: -176.415018 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: 3.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1032.632192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.632192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.632192 (E_RNA) where: Base-Base interactions energy: -676.220 where: short stacking energy: -307.485 Base-Backbone interact. energy: -1.109 local terms energy: -355.303066 where: bonds (distance) C4'-P energy: -64.817 bonds (distance) P-C4' energy: -72.285 flat angles C4'-P-C4' energy: -72.901 flat angles P-C4'-P energy: -49.111 tors. eta vs tors. theta energy: -96.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -960.987334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.987334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.987334 (E_RNA) where: Base-Base interactions energy: -636.963 where: short stacking energy: -284.092 Base-Backbone interact. energy: -3.371 local terms energy: -320.652747 where: bonds (distance) C4'-P energy: -62.513 bonds (distance) P-C4' energy: -60.326 flat angles C4'-P-C4' energy: -68.297 flat angles P-C4'-P energy: -50.221 tors. eta vs tors. theta energy: -79.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1004.893551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.893551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.893551 (E_RNA) where: Base-Base interactions energy: -670.496 where: short stacking energy: -290.740 Base-Backbone interact. energy: -2.299 local terms energy: -332.098670 where: bonds (distance) C4'-P energy: -64.666 bonds (distance) P-C4' energy: -63.126 flat angles C4'-P-C4' energy: -71.658 flat angles P-C4'-P energy: -44.955 tors. eta vs tors. theta energy: -87.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -835.339692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.339692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.339692 (E_RNA) where: Base-Base interactions energy: -570.196 where: short stacking energy: -229.871 Base-Backbone interact. energy: -2.175 local terms energy: -262.968387 where: bonds (distance) C4'-P energy: -65.034 bonds (distance) P-C4' energy: -57.895 flat angles C4'-P-C4' energy: -54.016 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -57.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -844.956593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.956593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.956593 (E_RNA) where: Base-Base interactions energy: -548.449 where: short stacking energy: -254.987 Base-Backbone interact. energy: -0.206 local terms energy: -296.301954 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -69.308 flat angles C4'-P-C4' energy: -61.946 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -73.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -612.084495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.084495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.084495 (E_RNA) where: Base-Base interactions energy: -360.721 where: short stacking energy: -160.160 Base-Backbone interact. energy: 2.872 local terms energy: -254.235048 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -67.212 flat angles C4'-P-C4' energy: -59.560 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -43.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -533.379460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.379460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.379460 (E_RNA) where: Base-Base interactions energy: -316.603 where: short stacking energy: -176.780 Base-Backbone interact. energy: -2.028 local terms energy: -214.748960 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -59.117 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -30.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -495.506753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.506753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.506753 (E_RNA) where: Base-Base interactions energy: -281.927 where: short stacking energy: -142.969 Base-Backbone interact. energy: -0.950 local terms energy: -212.630045 where: bonds (distance) C4'-P energy: -52.632 bonds (distance) P-C4' energy: -54.667 flat angles C4'-P-C4' energy: -54.471 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -22.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -271.141149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.141149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.141149 (E_RNA) where: Base-Base interactions energy: -103.243 where: short stacking energy: -77.713 Base-Backbone interact. energy: 1.516 local terms energy: -169.414606 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -53.749 flat angles C4'-P-C4' energy: -60.424 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: 15.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -263.999536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.999536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.999536 (E_RNA) where: Base-Base interactions energy: -102.015 where: short stacking energy: -65.005 Base-Backbone interact. energy: -1.078 local terms energy: -160.907036 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -58.500 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: 10.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1049.227929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.227929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.227929 (E_RNA) where: Base-Base interactions energy: -707.223 where: short stacking energy: -318.441 Base-Backbone interact. energy: -1.549 local terms energy: -340.456440 where: bonds (distance) C4'-P energy: -60.063 bonds (distance) P-C4' energy: -72.598 flat angles C4'-P-C4' energy: -72.989 flat angles P-C4'-P energy: -43.079 tors. eta vs tors. theta energy: -91.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -937.883602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.883602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.883602 (E_RNA) where: Base-Base interactions energy: -625.996 where: short stacking energy: -267.486 Base-Backbone interact. energy: -1.325 local terms energy: -310.562639 where: bonds (distance) C4'-P energy: -57.606 bonds (distance) P-C4' energy: -64.946 flat angles C4'-P-C4' energy: -64.197 flat angles P-C4'-P energy: -47.193 tors. eta vs tors. theta energy: -76.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -969.990122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.990122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.990122 (E_RNA) where: Base-Base interactions energy: -644.536 where: short stacking energy: -282.481 Base-Backbone interact. energy: -2.548 local terms energy: -322.906755 where: bonds (distance) C4'-P energy: -54.476 bonds (distance) P-C4' energy: -65.094 flat angles C4'-P-C4' energy: -65.141 flat angles P-C4'-P energy: -45.765 tors. eta vs tors. theta energy: -92.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -828.164022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.164022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.164022 (E_RNA) where: Base-Base interactions energy: -555.220 where: short stacking energy: -260.923 Base-Backbone interact. energy: -2.803 local terms energy: -270.141430 where: bonds (distance) C4'-P energy: -60.266 bonds (distance) P-C4' energy: -58.478 flat angles C4'-P-C4' energy: -63.624 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -57.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -867.468912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.468912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.468912 (E_RNA) where: Base-Base interactions energy: -575.847 where: short stacking energy: -247.955 Base-Backbone interact. energy: -1.327 local terms energy: -290.294595 where: bonds (distance) C4'-P energy: -52.450 bonds (distance) P-C4' energy: -60.543 flat angles C4'-P-C4' energy: -63.854 flat angles P-C4'-P energy: -45.664 tors. eta vs tors. theta energy: -67.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -639.469593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.469593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.469593 (E_RNA) where: Base-Base interactions energy: -396.346 where: short stacking energy: -162.403 Base-Backbone interact. energy: -1.661 local terms energy: -241.462562 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -59.489 flat angles C4'-P-C4' energy: -66.735 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -512.477371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.477371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.477371 (E_RNA) where: Base-Base interactions energy: -279.510 where: short stacking energy: -168.408 Base-Backbone interact. energy: -2.353 local terms energy: -230.614264 where: bonds (distance) C4'-P energy: -51.685 bonds (distance) P-C4' energy: -48.707 flat angles C4'-P-C4' energy: -60.642 flat angles P-C4'-P energy: -41.457 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -492.443444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.443444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.443444 (E_RNA) where: Base-Base interactions energy: -270.756 where: short stacking energy: -138.085 Base-Backbone interact. energy: 3.411 local terms energy: -225.098763 where: bonds (distance) C4'-P energy: -55.240 bonds (distance) P-C4' energy: -56.902 flat angles C4'-P-C4' energy: -57.985 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -15.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -287.260308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.260308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.260308 (E_RNA) where: Base-Base interactions energy: -121.279 where: short stacking energy: -101.491 Base-Backbone interact. energy: -0.153 local terms energy: -165.829048 where: bonds (distance) C4'-P energy: -53.855 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: 8.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -292.689331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.689331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.689331 (E_RNA) where: Base-Base interactions energy: -115.023 where: short stacking energy: -84.623 Base-Backbone interact. energy: 1.644 local terms energy: -179.310377 where: bonds (distance) C4'-P energy: -52.553 bonds (distance) P-C4' energy: -61.340 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: 12.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1039.552684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.552684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.552684 (E_RNA) where: Base-Base interactions energy: -712.878 where: short stacking energy: -306.728 Base-Backbone interact. energy: -2.576 local terms energy: -324.098646 where: bonds (distance) C4'-P energy: -56.790 bonds (distance) P-C4' energy: -63.669 flat angles C4'-P-C4' energy: -74.128 flat angles P-C4'-P energy: -44.468 tors. eta vs tors. theta energy: -85.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -982.880359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.880359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.880359 (E_RNA) where: Base-Base interactions energy: -651.750 where: short stacking energy: -282.264 Base-Backbone interact. energy: 1.690 local terms energy: -332.820004 where: bonds (distance) C4'-P energy: -63.885 bonds (distance) P-C4' energy: -65.608 flat angles C4'-P-C4' energy: -65.050 flat angles P-C4'-P energy: -49.218 tors. eta vs tors. theta energy: -89.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -897.182565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.182565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.182565 (E_RNA) where: Base-Base interactions energy: -584.555 where: short stacking energy: -267.559 Base-Backbone interact. energy: -2.198 local terms energy: -310.429780 where: bonds (distance) C4'-P energy: -63.437 bonds (distance) P-C4' energy: -62.370 flat angles C4'-P-C4' energy: -68.176 flat angles P-C4'-P energy: -40.139 tors. eta vs tors. theta energy: -76.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -927.485444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.485444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.485444 (E_RNA) where: Base-Base interactions energy: -622.283 where: short stacking energy: -274.853 Base-Backbone interact. energy: -0.645 local terms energy: -304.556807 where: bonds (distance) C4'-P energy: -57.095 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -72.877 flat angles P-C4'-P energy: -46.336 tors. eta vs tors. theta energy: -71.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -832.816273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.816273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.816273 (E_RNA) where: Base-Base interactions energy: -542.669 where: short stacking energy: -244.405 Base-Backbone interact. energy: -4.537 local terms energy: -285.610013 where: bonds (distance) C4'-P energy: -64.512 bonds (distance) P-C4' energy: -61.137 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -68.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -655.357567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.357567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.357567 (E_RNA) where: Base-Base interactions energy: -415.487 where: short stacking energy: -192.022 Base-Backbone interact. energy: 5.563 local terms energy: -245.433675 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -56.798 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -493.114650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.114650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.114650 (E_RNA) where: Base-Base interactions energy: -286.730 where: short stacking energy: -148.846 Base-Backbone interact. energy: -3.734 local terms energy: -202.650443 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -60.670 flat angles C4'-P-C4' energy: -54.839 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -12.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -469.925990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.925990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.925990 (E_RNA) where: Base-Base interactions energy: -249.596 where: short stacking energy: -134.095 Base-Backbone interact. energy: 0.640 local terms energy: -220.969862 where: bonds (distance) C4'-P energy: -51.956 bonds (distance) P-C4' energy: -63.593 flat angles C4'-P-C4' energy: -53.889 flat angles P-C4'-P energy: -35.224 tors. eta vs tors. theta energy: -16.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -285.487544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.487544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.487544 (E_RNA) where: Base-Base interactions energy: -77.733 where: short stacking energy: -65.198 Base-Backbone interact. energy: -0.545 local terms energy: -207.209030 where: bonds (distance) C4'-P energy: -58.544 bonds (distance) P-C4' energy: -63.968 flat angles C4'-P-C4' energy: -57.496 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: 1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -261.096274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.096274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.096274 (E_RNA) where: Base-Base interactions energy: -89.504 where: short stacking energy: -86.482 Base-Backbone interact. energy: -1.251 local terms energy: -170.341392 where: bonds (distance) C4'-P energy: -52.596 bonds (distance) P-C4' energy: -59.486 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: 1.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1033.963652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.963652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.963652 (E_RNA) where: Base-Base interactions energy: -691.608 where: short stacking energy: -315.212 Base-Backbone interact. energy: -1.905 local terms energy: -340.450517 where: bonds (distance) C4'-P energy: -65.032 bonds (distance) P-C4' energy: -65.253 flat angles C4'-P-C4' energy: -73.307 flat angles P-C4'-P energy: -46.465 tors. eta vs tors. theta energy: -90.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1016.904180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.904180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.904180 (E_RNA) where: Base-Base interactions energy: -675.381 where: short stacking energy: -290.690 Base-Backbone interact. energy: -2.385 local terms energy: -339.137634 where: bonds (distance) C4'-P energy: -65.197 bonds (distance) P-C4' energy: -60.954 flat angles C4'-P-C4' energy: -71.085 flat angles P-C4'-P energy: -46.670 tors. eta vs tors. theta energy: -95.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -956.362247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.362247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.362247 (E_RNA) where: Base-Base interactions energy: -649.228 where: short stacking energy: -279.515 Base-Backbone interact. energy: 1.100 local terms energy: -308.234377 where: bonds (distance) C4'-P energy: -53.190 bonds (distance) P-C4' energy: -64.050 flat angles C4'-P-C4' energy: -77.889 flat angles P-C4'-P energy: -45.817 tors. eta vs tors. theta energy: -67.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -832.574271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.574271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.574271 (E_RNA) where: Base-Base interactions energy: -550.826 where: short stacking energy: -234.390 Base-Backbone interact. energy: -0.929 local terms energy: -280.819526 where: bonds (distance) C4'-P energy: -67.239 bonds (distance) P-C4' energy: -55.684 flat angles C4'-P-C4' energy: -62.092 flat angles P-C4'-P energy: -40.750 tors. eta vs tors. theta energy: -55.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -838.938219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.938219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.938219 (E_RNA) where: Base-Base interactions energy: -556.440 where: short stacking energy: -228.784 Base-Backbone interact. energy: 0.645 local terms energy: -283.143298 where: bonds (distance) C4'-P energy: -55.518 bonds (distance) P-C4' energy: -58.321 flat angles C4'-P-C4' energy: -58.300 flat angles P-C4'-P energy: -44.493 tors. eta vs tors. theta energy: -66.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -635.596084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.596084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.596084 (E_RNA) where: Base-Base interactions energy: -398.353 where: short stacking energy: -177.894 Base-Backbone interact. energy: -1.184 local terms energy: -236.059119 where: bonds (distance) C4'-P energy: -55.385 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -58.715 flat angles P-C4'-P energy: -36.239 tors. eta vs tors. theta energy: -32.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -520.208775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.208775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.208775 (E_RNA) where: Base-Base interactions energy: -294.745 where: short stacking energy: -147.036 Base-Backbone interact. energy: -0.223 local terms energy: -225.240024 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -54.992 flat angles C4'-P-C4' energy: -62.018 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -477.971300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.971300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.971300 (E_RNA) where: Base-Base interactions energy: -286.873 where: short stacking energy: -118.859 Base-Backbone interact. energy: -1.593 local terms energy: -189.505655 where: bonds (distance) C4'-P energy: -51.411 bonds (distance) P-C4' energy: -56.845 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -2.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -292.540403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.540403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.540403 (E_RNA) where: Base-Base interactions energy: -94.550 where: short stacking energy: -80.490 Base-Backbone interact. energy: -1.549 local terms energy: -196.440902 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -60.026 flat angles C4'-P-C4' energy: -48.694 flat angles P-C4'-P energy: -39.625 tors. eta vs tors. theta energy: -2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -269.633983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.633983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.633983 (E_RNA) where: Base-Base interactions energy: -109.929 where: short stacking energy: -81.822 Base-Backbone interact. energy: -0.813 local terms energy: -158.892292 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -47.103 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: 5.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1043.317314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.317314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.317314 (E_RNA) where: Base-Base interactions energy: -698.096 where: short stacking energy: -319.505 Base-Backbone interact. energy: 0.061 local terms energy: -345.282019 where: bonds (distance) C4'-P energy: -66.671 bonds (distance) P-C4' energy: -59.518 flat angles C4'-P-C4' energy: -71.075 flat angles P-C4'-P energy: -53.802 tors. eta vs tors. theta energy: -94.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -996.236338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.236338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.236338 (E_RNA) where: Base-Base interactions energy: -648.097 where: short stacking energy: -296.950 Base-Backbone interact. energy: -1.907 local terms energy: -346.231538 where: bonds (distance) C4'-P energy: -56.289 bonds (distance) P-C4' energy: -72.250 flat angles C4'-P-C4' energy: -72.632 flat angles P-C4'-P energy: -50.185 tors. eta vs tors. theta energy: -94.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -952.126414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.126414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.126414 (E_RNA) where: Base-Base interactions energy: -650.653 where: short stacking energy: -269.965 Base-Backbone interact. energy: -0.905 local terms energy: -300.568254 where: bonds (distance) C4'-P energy: -59.334 bonds (distance) P-C4' energy: -67.232 flat angles C4'-P-C4' energy: -65.061 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -73.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -888.518823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.518823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.518823 (E_RNA) where: Base-Base interactions energy: -596.792 where: short stacking energy: -256.506 Base-Backbone interact. energy: -0.669 local terms energy: -291.058292 where: bonds (distance) C4'-P energy: -64.991 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -64.238 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -69.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -848.824982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.824982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.824982 (E_RNA) where: Base-Base interactions energy: -576.089 where: short stacking energy: -244.638 Base-Backbone interact. energy: 0.869 local terms energy: -273.605457 where: bonds (distance) C4'-P energy: -52.678 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -65.826 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -68.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -656.686703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.686703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.686703 (E_RNA) where: Base-Base interactions energy: -412.463 where: short stacking energy: -204.088 Base-Backbone interact. energy: -0.911 local terms energy: -243.312511 where: bonds (distance) C4'-P energy: -57.944 bonds (distance) P-C4' energy: -54.213 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -546.199213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.199213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.199213 (E_RNA) where: Base-Base interactions energy: -322.954 where: short stacking energy: -150.973 Base-Backbone interact. energy: -0.839 local terms energy: -222.406453 where: bonds (distance) C4'-P energy: -50.486 bonds (distance) P-C4' energy: -58.406 flat angles C4'-P-C4' energy: -54.238 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -26.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -467.378000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.378000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.378000 (E_RNA) where: Base-Base interactions energy: -259.749 where: short stacking energy: -125.458 Base-Backbone interact. energy: -1.295 local terms energy: -206.334698 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -13.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -314.701762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.701762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.701762 (E_RNA) where: Base-Base interactions energy: -107.735 where: short stacking energy: -59.847 Base-Backbone interact. energy: -1.365 local terms energy: -205.602514 where: bonds (distance) C4'-P energy: -64.244 bonds (distance) P-C4' energy: -58.903 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: 1.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -260.737682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.737682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.737682 (E_RNA) where: Base-Base interactions energy: -82.950 where: short stacking energy: -60.517 Base-Backbone interact. energy: -0.691 local terms energy: -177.096063 where: bonds (distance) C4'-P energy: -50.806 bonds (distance) P-C4' energy: -60.362 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: 13.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1032.373715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.373715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.373715 (E_RNA) where: Base-Base interactions energy: -679.646 where: short stacking energy: -303.480 Base-Backbone interact. energy: -2.037 local terms energy: -350.690110 where: bonds (distance) C4'-P energy: -75.510 bonds (distance) P-C4' energy: -56.424 flat angles C4'-P-C4' energy: -74.452 flat angles P-C4'-P energy: -49.137 tors. eta vs tors. theta energy: -95.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -962.974021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.974021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.974021 (E_RNA) where: Base-Base interactions energy: -634.393 where: short stacking energy: -285.145 Base-Backbone interact. energy: -3.403 local terms energy: -325.178084 where: bonds (distance) C4'-P energy: -64.946 bonds (distance) P-C4' energy: -55.918 flat angles C4'-P-C4' energy: -74.518 flat angles P-C4'-P energy: -46.343 tors. eta vs tors. theta energy: -83.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -947.165107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.165107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.165107 (E_RNA) where: Base-Base interactions energy: -638.611 where: short stacking energy: -287.131 Base-Backbone interact. energy: -0.199 local terms energy: -308.354503 where: bonds (distance) C4'-P energy: -62.230 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -73.678 flat angles P-C4'-P energy: -38.351 tors. eta vs tors. theta energy: -81.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -871.220287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.220287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.220287 (E_RNA) where: Base-Base interactions energy: -595.110 where: short stacking energy: -259.740 Base-Backbone interact. energy: -0.704 local terms energy: -275.405440 where: bonds (distance) C4'-P energy: -53.492 bonds (distance) P-C4' energy: -56.362 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -65.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -860.068457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.068457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.068457 (E_RNA) where: Base-Base interactions energy: -577.889 where: short stacking energy: -249.469 Base-Backbone interact. energy: -2.196 local terms energy: -279.984026 where: bonds (distance) C4'-P energy: -61.032 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -71.740 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -68.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -632.294899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.294899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.294899 (E_RNA) where: Base-Base interactions energy: -378.840 where: short stacking energy: -192.890 Base-Backbone interact. energy: -0.516 local terms energy: -252.938264 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -65.004 flat angles C4'-P-C4' energy: -64.646 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -582.946740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.946740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.946740 (E_RNA) where: Base-Base interactions energy: -353.453 where: short stacking energy: -163.970 Base-Backbone interact. energy: -2.392 local terms energy: -227.101655 where: bonds (distance) C4'-P energy: -55.122 bonds (distance) P-C4' energy: -66.212 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -374.837842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.837842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.837842 (E_RNA) where: Base-Base interactions energy: -184.556 where: short stacking energy: -108.726 Base-Backbone interact. energy: 0.928 local terms energy: -191.209159 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -5.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -318.471913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.471913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.471913 (E_RNA) where: Base-Base interactions energy: -120.111 where: short stacking energy: -72.841 Base-Backbone interact. energy: -1.933 local terms energy: -196.428665 where: bonds (distance) C4'-P energy: -60.571 bonds (distance) P-C4' energy: -60.613 flat angles C4'-P-C4' energy: -61.325 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: 14.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -258.921784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.921784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.921784 (E_RNA) where: Base-Base interactions energy: -97.342 where: short stacking energy: -90.142 Base-Backbone interact. energy: -0.295 local terms energy: -161.283927 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -49.087 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: 1.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1049.174168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.174168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.174168 (E_RNA) where: Base-Base interactions energy: -708.753 where: short stacking energy: -319.988 Base-Backbone interact. energy: -1.956 local terms energy: -338.465554 where: bonds (distance) C4'-P energy: -53.475 bonds (distance) P-C4' energy: -68.591 flat angles C4'-P-C4' energy: -69.891 flat angles P-C4'-P energy: -50.241 tors. eta vs tors. theta energy: -96.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -970.504624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.504624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.504624 (E_RNA) where: Base-Base interactions energy: -649.738 where: short stacking energy: -286.949 Base-Backbone interact. energy: 0.804 local terms energy: -321.569724 where: bonds (distance) C4'-P energy: -60.609 bonds (distance) P-C4' energy: -56.906 flat angles C4'-P-C4' energy: -68.089 flat angles P-C4'-P energy: -46.090 tors. eta vs tors. theta energy: -89.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -966.751530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.751530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.751530 (E_RNA) where: Base-Base interactions energy: -649.770 where: short stacking energy: -296.538 Base-Backbone interact. energy: -0.673 local terms energy: -316.307906 where: bonds (distance) C4'-P energy: -59.705 bonds (distance) P-C4' energy: -60.649 flat angles C4'-P-C4' energy: -61.959 flat angles P-C4'-P energy: -47.074 tors. eta vs tors. theta energy: -86.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -902.276173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.276173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.276173 (E_RNA) where: Base-Base interactions energy: -641.220 where: short stacking energy: -264.748 Base-Backbone interact. energy: -1.149 local terms energy: -259.907217 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -48.493 flat angles C4'-P-C4' energy: -65.039 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -63.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -814.031018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.031018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.031018 (E_RNA) where: Base-Base interactions energy: -546.276 where: short stacking energy: -223.104 Base-Backbone interact. energy: 0.256 local terms energy: -268.011075 where: bonds (distance) C4'-P energy: -54.979 bonds (distance) P-C4' energy: -53.369 flat angles C4'-P-C4' energy: -62.330 flat angles P-C4'-P energy: -40.745 tors. eta vs tors. theta energy: -56.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -667.276339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.276339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.276339 (E_RNA) where: Base-Base interactions energy: -401.763 where: short stacking energy: -200.967 Base-Backbone interact. energy: -0.457 local terms energy: -265.056546 where: bonds (distance) C4'-P energy: -67.843 bonds (distance) P-C4' energy: -57.947 flat angles C4'-P-C4' energy: -59.112 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -644.438862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.438862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.438862 (E_RNA) where: Base-Base interactions energy: -394.074 where: short stacking energy: -177.636 Base-Backbone interact. energy: -0.950 local terms energy: -249.414429 where: bonds (distance) C4'-P energy: -57.167 bonds (distance) P-C4' energy: -59.845 flat angles C4'-P-C4' energy: -53.076 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -365.511619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.511619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.511619 (E_RNA) where: Base-Base interactions energy: -166.788 where: short stacking energy: -95.466 Base-Backbone interact. energy: -0.888 local terms energy: -197.835667 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -54.182 flat angles C4'-P-C4' energy: -62.078 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -0.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -286.462830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.462830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.462830 (E_RNA) where: Base-Base interactions energy: -100.210 where: short stacking energy: -92.507 Base-Backbone interact. energy: -0.403 local terms energy: -185.850351 where: bonds (distance) C4'-P energy: -53.445 bonds (distance) P-C4' energy: -53.799 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -3.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -284.282937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.282937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.282937 (E_RNA) where: Base-Base interactions energy: -109.131 where: short stacking energy: -97.495 Base-Backbone interact. energy: -0.411 local terms energy: -174.741088 where: bonds (distance) C4'-P energy: -56.017 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: 7.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1069.276635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.276635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.276635 (E_RNA) where: Base-Base interactions energy: -721.092 where: short stacking energy: -325.895 Base-Backbone interact. energy: -2.489 local terms energy: -345.695716 where: bonds (distance) C4'-P energy: -61.068 bonds (distance) P-C4' energy: -66.229 flat angles C4'-P-C4' energy: -66.005 flat angles P-C4'-P energy: -59.017 tors. eta vs tors. theta energy: -93.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -973.946410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.946410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.946410 (E_RNA) where: Base-Base interactions energy: -659.517 where: short stacking energy: -307.464 Base-Backbone interact. energy: 6.571 local terms energy: -321.000634 where: bonds (distance) C4'-P energy: -62.514 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -73.881 flat angles P-C4'-P energy: -42.667 tors. eta vs tors. theta energy: -88.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -941.069898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.069898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.069898 (E_RNA) where: Base-Base interactions energy: -631.583 where: short stacking energy: -297.896 Base-Backbone interact. energy: 0.999 local terms energy: -310.486544 where: bonds (distance) C4'-P energy: -56.201 bonds (distance) P-C4' energy: -61.308 flat angles C4'-P-C4' energy: -61.764 flat angles P-C4'-P energy: -41.642 tors. eta vs tors. theta energy: -89.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -897.869201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.869201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.869201 (E_RNA) where: Base-Base interactions energy: -597.399 where: short stacking energy: -256.118 Base-Backbone interact. energy: -0.428 local terms energy: -300.042111 where: bonds (distance) C4'-P energy: -62.361 bonds (distance) P-C4' energy: -60.589 flat angles C4'-P-C4' energy: -68.019 flat angles P-C4'-P energy: -42.159 tors. eta vs tors. theta energy: -66.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -851.863937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.863937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.863937 (E_RNA) where: Base-Base interactions energy: -574.010 where: short stacking energy: -240.921 Base-Backbone interact. energy: 1.254 local terms energy: -279.107974 where: bonds (distance) C4'-P energy: -60.555 bonds (distance) P-C4' energy: -61.445 flat angles C4'-P-C4' energy: -62.652 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -57.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -641.200367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.200367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.200367 (E_RNA) where: Base-Base interactions energy: -402.992 where: short stacking energy: -193.753 Base-Backbone interact. energy: 0.399 local terms energy: -238.607613 where: bonds (distance) C4'-P energy: -49.751 bonds (distance) P-C4' energy: -55.465 flat angles C4'-P-C4' energy: -60.781 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -591.818465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.818465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.818465 (E_RNA) where: Base-Base interactions energy: -350.559 where: short stacking energy: -177.345 Base-Backbone interact. energy: 0.631 local terms energy: -241.890850 where: bonds (distance) C4'-P energy: -60.075 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -52.505 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -360.672916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.672916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.672916 (E_RNA) where: Base-Base interactions energy: -177.766 where: short stacking energy: -118.736 Base-Backbone interact. energy: -1.387 local terms energy: -181.520211 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -58.234 flat angles C4'-P-C4' energy: -55.935 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: 0.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -313.080870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.080870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.080870 (E_RNA) where: Base-Base interactions energy: -119.344 where: short stacking energy: -77.807 Base-Backbone interact. energy: 0.388 local terms energy: -194.124690 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -59.850 flat angles C4'-P-C4' energy: -46.836 flat angles P-C4'-P energy: -35.496 tors. eta vs tors. theta energy: -4.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -282.246824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.246824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.246824 (E_RNA) where: Base-Base interactions energy: -107.506 where: short stacking energy: -99.876 Base-Backbone interact. energy: 1.616 local terms energy: -176.357196 where: bonds (distance) C4'-P energy: -57.912 bonds (distance) P-C4' energy: -58.088 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: 10.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1043.696881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.696881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.696881 (E_RNA) where: Base-Base interactions energy: -704.959 where: short stacking energy: -322.946 Base-Backbone interact. energy: -0.454 local terms energy: -338.284329 where: bonds (distance) C4'-P energy: -66.570 bonds (distance) P-C4' energy: -61.901 flat angles C4'-P-C4' energy: -71.735 flat angles P-C4'-P energy: -47.531 tors. eta vs tors. theta energy: -90.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1002.557880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.557880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.557880 (E_RNA) where: Base-Base interactions energy: -673.878 where: short stacking energy: -290.524 Base-Backbone interact. energy: 2.796 local terms energy: -331.476058 where: bonds (distance) C4'-P energy: -57.075 bonds (distance) P-C4' energy: -68.561 flat angles C4'-P-C4' energy: -70.910 flat angles P-C4'-P energy: -49.042 tors. eta vs tors. theta energy: -85.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -938.816680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.816680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.816680 (E_RNA) where: Base-Base interactions energy: -632.949 where: short stacking energy: -298.778 Base-Backbone interact. energy: -0.370 local terms energy: -305.498153 where: bonds (distance) C4'-P energy: -58.632 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -64.634 flat angles P-C4'-P energy: -47.746 tors. eta vs tors. theta energy: -86.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -896.212215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.212215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.212215 (E_RNA) where: Base-Base interactions energy: -593.140 where: short stacking energy: -257.416 Base-Backbone interact. energy: -1.294 local terms energy: -301.778720 where: bonds (distance) C4'-P energy: -62.519 bonds (distance) P-C4' energy: -65.020 flat angles C4'-P-C4' energy: -57.533 flat angles P-C4'-P energy: -48.462 tors. eta vs tors. theta energy: -68.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -870.898461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.898461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.898461 (E_RNA) where: Base-Base interactions energy: -601.554 where: short stacking energy: -231.111 Base-Backbone interact. energy: -0.909 local terms energy: -268.435126 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -62.136 flat angles P-C4'-P energy: -45.521 tors. eta vs tors. theta energy: -60.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -657.136935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.136935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.136935 (E_RNA) where: Base-Base interactions energy: -385.211 where: short stacking energy: -204.388 Base-Backbone interact. energy: -0.597 local terms energy: -271.329076 where: bonds (distance) C4'-P energy: -58.470 bonds (distance) P-C4' energy: -49.081 flat angles C4'-P-C4' energy: -69.919 flat angles P-C4'-P energy: -41.714 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -655.690278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.690278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.690278 (E_RNA) where: Base-Base interactions energy: -387.898 where: short stacking energy: -221.706 Base-Backbone interact. energy: 0.525 local terms energy: -268.317369 where: bonds (distance) C4'-P energy: -53.975 bonds (distance) P-C4' energy: -64.253 flat angles C4'-P-C4' energy: -60.978 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -53.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -363.839352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.839352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.839352 (E_RNA) where: Base-Base interactions energy: -187.319 where: short stacking energy: -118.183 Base-Backbone interact. energy: 3.146 local terms energy: -179.666706 where: bonds (distance) C4'-P energy: -52.964 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -1.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -342.730870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.730870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.730870 (E_RNA) where: Base-Base interactions energy: -144.301 where: short stacking energy: -100.844 Base-Backbone interact. energy: -0.291 local terms energy: -198.139037 where: bonds (distance) C4'-P energy: -54.630 bonds (distance) P-C4' energy: -59.458 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -5.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -282.565615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.565615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.565615 (E_RNA) where: Base-Base interactions energy: -74.004 where: short stacking energy: -64.589 Base-Backbone interact. energy: -0.545 local terms energy: -208.016750 where: bonds (distance) C4'-P energy: -58.496 bonds (distance) P-C4' energy: -63.271 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: 0.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1099.504137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.504137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.504137 (E_RNA) where: Base-Base interactions energy: -743.366 where: short stacking energy: -336.391 Base-Backbone interact. energy: 0.129 local terms energy: -356.267427 where: bonds (distance) C4'-P energy: -70.925 bonds (distance) P-C4' energy: -66.270 flat angles C4'-P-C4' energy: -68.229 flat angles P-C4'-P energy: -51.816 tors. eta vs tors. theta energy: -99.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -989.397006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.397006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.397006 (E_RNA) where: Base-Base interactions energy: -677.368 where: short stacking energy: -294.444 Base-Backbone interact. energy: -1.325 local terms energy: -310.703544 where: bonds (distance) C4'-P energy: -51.187 bonds (distance) P-C4' energy: -67.337 flat angles C4'-P-C4' energy: -65.106 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -87.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -943.504826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.504826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.504826 (E_RNA) where: Base-Base interactions energy: -632.221 where: short stacking energy: -285.240 Base-Backbone interact. energy: -0.555 local terms energy: -310.729112 where: bonds (distance) C4'-P energy: -58.338 bonds (distance) P-C4' energy: -65.099 flat angles C4'-P-C4' energy: -59.685 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -89.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -910.014457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.014457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.014457 (E_RNA) where: Base-Base interactions energy: -597.880 where: short stacking energy: -242.446 Base-Backbone interact. energy: -2.868 local terms energy: -309.266600 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -66.636 flat angles C4'-P-C4' energy: -67.608 flat angles P-C4'-P energy: -50.999 tors. eta vs tors. theta energy: -73.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -870.881441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.881441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.881441 (E_RNA) where: Base-Base interactions energy: -588.450 where: short stacking energy: -239.248 Base-Backbone interact. energy: -0.742 local terms energy: -281.689408 where: bonds (distance) C4'-P energy: -55.497 bonds (distance) P-C4' energy: -62.314 flat angles C4'-P-C4' energy: -60.954 flat angles P-C4'-P energy: -40.502 tors. eta vs tors. theta energy: -62.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -661.323358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.323358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.323358 (E_RNA) where: Base-Base interactions energy: -386.750 where: short stacking energy: -199.405 Base-Backbone interact. energy: -2.088 local terms energy: -272.484661 where: bonds (distance) C4'-P energy: -58.033 bonds (distance) P-C4' energy: -58.874 flat angles C4'-P-C4' energy: -60.410 flat angles P-C4'-P energy: -46.104 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -624.903530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.903530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.903530 (E_RNA) where: Base-Base interactions energy: -381.245 where: short stacking energy: -189.398 Base-Backbone interact. energy: -0.720 local terms energy: -242.938411 where: bonds (distance) C4'-P energy: -59.271 bonds (distance) P-C4' energy: -60.946 flat angles C4'-P-C4' energy: -57.929 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -428.795228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.795228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.795228 (E_RNA) where: Base-Base interactions energy: -225.417 where: short stacking energy: -126.719 Base-Backbone interact. energy: -0.418 local terms energy: -202.960763 where: bonds (distance) C4'-P energy: -63.376 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -10.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -301.808503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.808503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.808503 (E_RNA) where: Base-Base interactions energy: -117.489 where: short stacking energy: -87.861 Base-Backbone interact. energy: 0.737 local terms energy: -185.056201 where: bonds (distance) C4'-P energy: -63.793 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: 9.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -292.801124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.801124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.801124 (E_RNA) where: Base-Base interactions energy: -98.769 where: short stacking energy: -76.798 Base-Backbone interact. energy: -0.848 local terms energy: -193.183698 where: bonds (distance) C4'-P energy: -59.493 bonds (distance) P-C4' energy: -53.005 flat angles C4'-P-C4' energy: -52.947 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1076.628630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.628630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.628630 (E_RNA) where: Base-Base interactions energy: -738.672 where: short stacking energy: -330.811 Base-Backbone interact. energy: -1.590 local terms energy: -336.367359 where: bonds (distance) C4'-P energy: -52.276 bonds (distance) P-C4' energy: -64.686 flat angles C4'-P-C4' energy: -74.164 flat angles P-C4'-P energy: -50.372 tors. eta vs tors. theta energy: -94.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -984.183431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.183431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.183431 (E_RNA) where: Base-Base interactions energy: -668.725 where: short stacking energy: -304.839 Base-Backbone interact. energy: -0.907 local terms energy: -314.551284 where: bonds (distance) C4'-P energy: -60.545 bonds (distance) P-C4' energy: -62.785 flat angles C4'-P-C4' energy: -61.233 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -89.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -929.143630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.143630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.143630 (E_RNA) where: Base-Base interactions energy: -641.521 where: short stacking energy: -289.997 Base-Backbone interact. energy: 0.321 local terms energy: -287.944254 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -56.355 flat angles C4'-P-C4' energy: -62.557 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -83.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -902.383018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.383018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.383018 (E_RNA) where: Base-Base interactions energy: -606.771 where: short stacking energy: -251.645 Base-Backbone interact. energy: 0.421 local terms energy: -296.033447 where: bonds (distance) C4'-P energy: -56.812 bonds (distance) P-C4' energy: -62.572 flat angles C4'-P-C4' energy: -66.774 flat angles P-C4'-P energy: -40.601 tors. eta vs tors. theta energy: -69.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -848.561572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.561572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.561572 (E_RNA) where: Base-Base interactions energy: -569.744 where: short stacking energy: -241.807 Base-Backbone interact. energy: -3.268 local terms energy: -275.549539 where: bonds (distance) C4'-P energy: -58.487 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -65.073 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -63.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -671.773566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.773566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.773566 (E_RNA) where: Base-Base interactions energy: -425.775 where: short stacking energy: -210.467 Base-Backbone interact. energy: 0.122 local terms energy: -246.119900 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -60.302 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -57.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -620.749889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.749889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.749889 (E_RNA) where: Base-Base interactions energy: -380.737 where: short stacking energy: -181.796 Base-Backbone interact. energy: -0.499 local terms energy: -239.514436 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -62.484 flat angles C4'-P-C4' energy: -59.773 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -439.811461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.811461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.811461 (E_RNA) where: Base-Base interactions energy: -226.493 where: short stacking energy: -122.388 Base-Backbone interact. energy: -0.092 local terms energy: -213.226806 where: bonds (distance) C4'-P energy: -59.222 bonds (distance) P-C4' energy: -63.237 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -16.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -282.946326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.946326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.946326 (E_RNA) where: Base-Base interactions energy: -93.386 where: short stacking energy: -79.876 Base-Backbone interact. energy: -0.109 local terms energy: -189.451387 where: bonds (distance) C4'-P energy: -51.419 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -1.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -254.551382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.551382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.551382 (E_RNA) where: Base-Base interactions energy: -88.824 where: short stacking energy: -75.568 Base-Backbone interact. energy: 0.506 local terms energy: -166.233410 where: bonds (distance) C4'-P energy: -55.223 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: 1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1069.980593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.980593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.980593 (E_RNA) where: Base-Base interactions energy: -735.771 where: short stacking energy: -325.726 Base-Backbone interact. energy: -0.987 local terms energy: -333.222822 where: bonds (distance) C4'-P energy: -54.708 bonds (distance) P-C4' energy: -59.029 flat angles C4'-P-C4' energy: -75.789 flat angles P-C4'-P energy: -48.584 tors. eta vs tors. theta energy: -95.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -996.526425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.526425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.526425 (E_RNA) where: Base-Base interactions energy: -669.153 where: short stacking energy: -300.426 Base-Backbone interact. energy: -2.835 local terms energy: -324.538176 where: bonds (distance) C4'-P energy: -56.792 bonds (distance) P-C4' energy: -65.924 flat angles C4'-P-C4' energy: -71.287 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -90.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -934.789186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.789186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.789186 (E_RNA) where: Base-Base interactions energy: -622.190 where: short stacking energy: -259.071 Base-Backbone interact. energy: -0.423 local terms energy: -312.175843 where: bonds (distance) C4'-P energy: -61.744 bonds (distance) P-C4' energy: -62.307 flat angles C4'-P-C4' energy: -67.128 flat angles P-C4'-P energy: -43.873 tors. eta vs tors. theta energy: -77.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -876.262362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.262362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.262362 (E_RNA) where: Base-Base interactions energy: -583.634 where: short stacking energy: -265.097 Base-Backbone interact. energy: -0.967 local terms energy: -291.661365 where: bonds (distance) C4'-P energy: -51.456 bonds (distance) P-C4' energy: -57.168 flat angles C4'-P-C4' energy: -65.483 flat angles P-C4'-P energy: -48.703 tors. eta vs tors. theta energy: -68.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -866.673360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.673360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.673360 (E_RNA) where: Base-Base interactions energy: -577.291 where: short stacking energy: -258.533 Base-Backbone interact. energy: -1.094 local terms energy: -288.287894 where: bonds (distance) C4'-P energy: -54.244 bonds (distance) P-C4' energy: -61.264 flat angles C4'-P-C4' energy: -66.232 flat angles P-C4'-P energy: -41.319 tors. eta vs tors. theta energy: -65.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -654.294645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.294645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.294645 (E_RNA) where: Base-Base interactions energy: -395.592 where: short stacking energy: -182.362 Base-Backbone interact. energy: -3.213 local terms energy: -255.489619 where: bonds (distance) C4'-P energy: -60.820 bonds (distance) P-C4' energy: -62.123 flat angles C4'-P-C4' energy: -52.472 flat angles P-C4'-P energy: -45.002 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -618.289116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.289116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.289116 (E_RNA) where: Base-Base interactions energy: -369.883 where: short stacking energy: -180.398 Base-Backbone interact. energy: -0.575 local terms energy: -247.830868 where: bonds (distance) C4'-P energy: -51.335 bonds (distance) P-C4' energy: -65.169 flat angles C4'-P-C4' energy: -57.413 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -406.815143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.815143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.815143 (E_RNA) where: Base-Base interactions energy: -192.981 where: short stacking energy: -133.814 Base-Backbone interact. energy: -0.166 local terms energy: -213.668463 where: bonds (distance) C4'-P energy: -51.973 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -56.076 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -299.090564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.090564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.090564 (E_RNA) where: Base-Base interactions energy: -135.335 where: short stacking energy: -99.993 Base-Backbone interact. energy: 0.516 local terms energy: -164.271770 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -59.462 flat angles C4'-P-C4' energy: -55.736 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: 9.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -255.054913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.054913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.054913 (E_RNA) where: Base-Base interactions energy: -77.470 where: short stacking energy: -73.114 Base-Backbone interact. energy: 0.979 local terms energy: -178.564452 where: bonds (distance) C4'-P energy: -64.681 bonds (distance) P-C4' energy: -53.590 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: 7.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1090.907263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.907263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.907263 (E_RNA) where: Base-Base interactions energy: -727.895 where: short stacking energy: -314.102 Base-Backbone interact. energy: -1.496 local terms energy: -361.516738 where: bonds (distance) C4'-P energy: -64.166 bonds (distance) P-C4' energy: -68.843 flat angles C4'-P-C4' energy: -79.219 flat angles P-C4'-P energy: -50.376 tors. eta vs tors. theta energy: -98.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -989.404865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.404865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.404865 (E_RNA) where: Base-Base interactions energy: -634.209 where: short stacking energy: -285.786 Base-Backbone interact. energy: -5.384 local terms energy: -349.811723 where: bonds (distance) C4'-P energy: -59.673 bonds (distance) P-C4' energy: -67.833 flat angles C4'-P-C4' energy: -75.254 flat angles P-C4'-P energy: -58.999 tors. eta vs tors. theta energy: -88.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -966.069295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.069295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.069295 (E_RNA) where: Base-Base interactions energy: -660.964 where: short stacking energy: -291.936 Base-Backbone interact. energy: 1.328 local terms energy: -306.433631 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -74.431 flat angles P-C4'-P energy: -41.988 tors. eta vs tors. theta energy: -79.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -895.651237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.651237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.651237 (E_RNA) where: Base-Base interactions energy: -596.227 where: short stacking energy: -265.585 Base-Backbone interact. energy: -0.953 local terms energy: -298.471106 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -65.161 flat angles C4'-P-C4' energy: -65.371 flat angles P-C4'-P energy: -40.812 tors. eta vs tors. theta energy: -73.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -811.375591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.375591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.375591 (E_RNA) where: Base-Base interactions energy: -550.094 where: short stacking energy: -243.273 Base-Backbone interact. energy: 1.371 local terms energy: -262.652776 where: bonds (distance) C4'-P energy: -50.646 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -66.016 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -57.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -680.071448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.071448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.071448 (E_RNA) where: Base-Base interactions energy: -413.509 where: short stacking energy: -195.213 Base-Backbone interact. energy: -1.627 local terms energy: -264.935544 where: bonds (distance) C4'-P energy: -57.409 bonds (distance) P-C4' energy: -59.602 flat angles C4'-P-C4' energy: -67.933 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -584.534028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.534028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.534028 (E_RNA) where: Base-Base interactions energy: -334.969 where: short stacking energy: -157.655 Base-Backbone interact. energy: -0.466 local terms energy: -249.099596 where: bonds (distance) C4'-P energy: -55.179 bonds (distance) P-C4' energy: -61.696 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -45.345 tors. eta vs tors. theta energy: -31.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -366.383398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.383398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.383398 (E_RNA) where: Base-Base interactions energy: -175.602 where: short stacking energy: -104.612 Base-Backbone interact. energy: -0.452 local terms energy: -190.329929 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -60.145 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -334.859303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.859303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.859303 (E_RNA) where: Base-Base interactions energy: -137.664 where: short stacking energy: -89.894 Base-Backbone interact. energy: -1.682 local terms energy: -195.513250 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -57.264 flat angles C4'-P-C4' energy: -53.955 flat angles P-C4'-P energy: -38.519 tors. eta vs tors. theta energy: -0.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -253.440064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.440064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.440064 (E_RNA) where: Base-Base interactions energy: -75.635 where: short stacking energy: -68.981 Base-Backbone interact. energy: -0.042 local terms energy: -177.762729 where: bonds (distance) C4'-P energy: -49.216 bonds (distance) P-C4' energy: -52.992 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: 0.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1073.587158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.587158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.587158 (E_RNA) where: Base-Base interactions energy: -716.385 where: short stacking energy: -312.000 Base-Backbone interact. energy: -4.650 local terms energy: -352.551943 where: bonds (distance) C4'-P energy: -63.717 bonds (distance) P-C4' energy: -56.864 flat angles C4'-P-C4' energy: -77.773 flat angles P-C4'-P energy: -57.667 tors. eta vs tors. theta energy: -96.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -971.261569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.261569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.261569 (E_RNA) where: Base-Base interactions energy: -656.179 where: short stacking energy: -288.633 Base-Backbone interact. energy: -0.529 local terms energy: -314.553672 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -69.922 flat angles C4'-P-C4' energy: -66.588 flat angles P-C4'-P energy: -43.833 tors. eta vs tors. theta energy: -83.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -982.805556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.805556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.805556 (E_RNA) where: Base-Base interactions energy: -664.250 where: short stacking energy: -294.637 Base-Backbone interact. energy: -0.331 local terms energy: -318.224304 where: bonds (distance) C4'-P energy: -55.535 bonds (distance) P-C4' energy: -58.289 flat angles C4'-P-C4' energy: -70.589 flat angles P-C4'-P energy: -43.322 tors. eta vs tors. theta energy: -90.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -881.308647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.308647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.308647 (E_RNA) where: Base-Base interactions energy: -590.040 where: short stacking energy: -254.096 Base-Backbone interact. energy: -0.964 local terms energy: -290.304460 where: bonds (distance) C4'-P energy: -60.089 bonds (distance) P-C4' energy: -63.957 flat angles C4'-P-C4' energy: -66.202 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -68.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -798.353574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.353574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.353574 (E_RNA) where: Base-Base interactions energy: -524.120 where: short stacking energy: -253.334 Base-Backbone interact. energy: -0.963 local terms energy: -273.269739 where: bonds (distance) C4'-P energy: -60.027 bonds (distance) P-C4' energy: -57.391 flat angles C4'-P-C4' energy: -60.413 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -68.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -694.757749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.757749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.757749 (E_RNA) where: Base-Base interactions energy: -445.060 where: short stacking energy: -205.424 Base-Backbone interact. energy: -2.488 local terms energy: -247.210110 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -58.078 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -53.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -608.619231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.619231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.619231 (E_RNA) where: Base-Base interactions energy: -367.864 where: short stacking energy: -182.970 Base-Backbone interact. energy: 4.049 local terms energy: -244.804391 where: bonds (distance) C4'-P energy: -49.274 bonds (distance) P-C4' energy: -54.275 flat angles C4'-P-C4' energy: -61.256 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -363.349241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.349241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.349241 (E_RNA) where: Base-Base interactions energy: -162.401 where: short stacking energy: -113.068 Base-Backbone interact. energy: 3.348 local terms energy: -204.296031 where: bonds (distance) C4'-P energy: -58.136 bonds (distance) P-C4' energy: -55.900 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -0.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -308.417040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.417040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.417040 (E_RNA) where: Base-Base interactions energy: -120.477 where: short stacking energy: -101.624 Base-Backbone interact. energy: -1.358 local terms energy: -186.581404 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -58.877 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -8.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -270.354817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.354817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.354817 (E_RNA) where: Base-Base interactions energy: -110.449 where: short stacking energy: -73.144 Base-Backbone interact. energy: 1.660 local terms energy: -161.566363 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -63.433 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: 12.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1058.023559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.023559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.023559 (E_RNA) where: Base-Base interactions energy: -720.621 where: short stacking energy: -314.357 Base-Backbone interact. energy: -0.443 local terms energy: -336.959644 where: bonds (distance) C4'-P energy: -59.150 bonds (distance) P-C4' energy: -67.673 flat angles C4'-P-C4' energy: -74.161 flat angles P-C4'-P energy: -44.648 tors. eta vs tors. theta energy: -91.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -986.160254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.160254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.160254 (E_RNA) where: Base-Base interactions energy: -639.784 where: short stacking energy: -296.224 Base-Backbone interact. energy: -0.054 local terms energy: -346.323033 where: bonds (distance) C4'-P energy: -62.621 bonds (distance) P-C4' energy: -66.444 flat angles C4'-P-C4' energy: -73.727 flat angles P-C4'-P energy: -46.780 tors. eta vs tors. theta energy: -96.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1015.508789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.508789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.508789 (E_RNA) where: Base-Base interactions energy: -683.203 where: short stacking energy: -303.920 Base-Backbone interact. energy: 0.966 local terms energy: -333.271956 where: bonds (distance) C4'-P energy: -59.547 bonds (distance) P-C4' energy: -61.399 flat angles C4'-P-C4' energy: -73.032 flat angles P-C4'-P energy: -53.536 tors. eta vs tors. theta energy: -85.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -897.334814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.334814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.334814 (E_RNA) where: Base-Base interactions energy: -611.603 where: short stacking energy: -243.184 Base-Backbone interact. energy: -0.739 local terms energy: -284.992358 where: bonds (distance) C4'-P energy: -51.630 bonds (distance) P-C4' energy: -63.431 flat angles C4'-P-C4' energy: -58.174 flat angles P-C4'-P energy: -45.651 tors. eta vs tors. theta energy: -66.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -800.502996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.502996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.502996 (E_RNA) where: Base-Base interactions energy: -513.899 where: short stacking energy: -242.042 Base-Backbone interact. energy: -0.643 local terms energy: -285.961921 where: bonds (distance) C4'-P energy: -59.407 bonds (distance) P-C4' energy: -60.864 flat angles C4'-P-C4' energy: -63.227 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -66.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -651.834358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.834358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.834358 (E_RNA) where: Base-Base interactions energy: -410.007 where: short stacking energy: -192.887 Base-Backbone interact. energy: -1.068 local terms energy: -240.758718 where: bonds (distance) C4'-P energy: -52.320 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -56.416 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -592.962603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.962603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.962603 (E_RNA) where: Base-Base interactions energy: -338.605 where: short stacking energy: -173.444 Base-Backbone interact. energy: -0.603 local terms energy: -253.754620 where: bonds (distance) C4'-P energy: -53.492 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -61.437 flat angles P-C4'-P energy: -43.552 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -395.480398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.480398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.480398 (E_RNA) where: Base-Base interactions energy: -180.190 where: short stacking energy: -131.116 Base-Backbone interact. energy: -1.139 local terms energy: -214.152111 where: bonds (distance) C4'-P energy: -59.033 bonds (distance) P-C4' energy: -51.759 flat angles C4'-P-C4' energy: -53.961 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -22.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -296.781670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.781670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.781670 (E_RNA) where: Base-Base interactions energy: -125.158 where: short stacking energy: -79.416 Base-Backbone interact. energy: -1.222 local terms energy: -170.401369 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -61.545 flat angles C4'-P-C4' energy: -55.344 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: 11.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -266.609136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.609136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.609136 (E_RNA) where: Base-Base interactions energy: -97.629 where: short stacking energy: -79.390 Base-Backbone interact. energy: 2.577 local terms energy: -171.556710 where: bonds (distance) C4'-P energy: -50.643 bonds (distance) P-C4' energy: -54.787 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: 10.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1077.959217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.959217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.959217 (E_RNA) where: Base-Base interactions energy: -736.744 where: short stacking energy: -322.248 Base-Backbone interact. energy: 0.662 local terms energy: -341.876879 where: bonds (distance) C4'-P energy: -61.851 bonds (distance) P-C4' energy: -61.677 flat angles C4'-P-C4' energy: -68.922 flat angles P-C4'-P energy: -55.348 tors. eta vs tors. theta energy: -94.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1018.607995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.607995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.607995 (E_RNA) where: Base-Base interactions energy: -673.188 where: short stacking energy: -311.956 Base-Backbone interact. energy: 0.165 local terms energy: -345.585328 where: bonds (distance) C4'-P energy: -61.091 bonds (distance) P-C4' energy: -59.214 flat angles C4'-P-C4' energy: -72.505 flat angles P-C4'-P energy: -51.028 tors. eta vs tors. theta energy: -101.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -997.410975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.410975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.410975 (E_RNA) where: Base-Base interactions energy: -683.425 where: short stacking energy: -295.859 Base-Backbone interact. energy: -2.071 local terms energy: -311.914928 where: bonds (distance) C4'-P energy: -59.290 bonds (distance) P-C4' energy: -58.617 flat angles C4'-P-C4' energy: -65.114 flat angles P-C4'-P energy: -46.435 tors. eta vs tors. theta energy: -82.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -913.276190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.276190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.276190 (E_RNA) where: Base-Base interactions energy: -616.826 where: short stacking energy: -250.741 Base-Backbone interact. energy: -2.391 local terms energy: -294.059093 where: bonds (distance) C4'-P energy: -63.741 bonds (distance) P-C4' energy: -54.702 flat angles C4'-P-C4' energy: -68.217 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -73.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -787.660523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.660523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.660523 (E_RNA) where: Base-Base interactions energy: -520.111 where: short stacking energy: -235.105 Base-Backbone interact. energy: -3.000 local terms energy: -264.549143 where: bonds (distance) C4'-P energy: -51.581 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -61.674 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -63.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -626.788768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.788768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.788768 (E_RNA) where: Base-Base interactions energy: -368.578 where: short stacking energy: -178.130 Base-Backbone interact. energy: -0.875 local terms energy: -257.335805 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -69.832 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -594.828176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.828176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.828176 (E_RNA) where: Base-Base interactions energy: -342.770 where: short stacking energy: -175.780 Base-Backbone interact. energy: 2.325 local terms energy: -254.382894 where: bonds (distance) C4'-P energy: -65.595 bonds (distance) P-C4' energy: -62.803 flat angles C4'-P-C4' energy: -58.736 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -415.632893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.632893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.632893 (E_RNA) where: Base-Base interactions energy: -189.877 where: short stacking energy: -133.537 Base-Backbone interact. energy: -0.955 local terms energy: -224.800579 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -61.402 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -43.078 tors. eta vs tors. theta energy: -24.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -322.838799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.838799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.838799 (E_RNA) where: Base-Base interactions energy: -139.030 where: short stacking energy: -113.977 Base-Backbone interact. energy: 4.915 local terms energy: -188.724654 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -57.252 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: 2.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -262.456700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.456700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.456700 (E_RNA) where: Base-Base interactions energy: -85.210 where: short stacking energy: -81.530 Base-Backbone interact. energy: 1.769 local terms energy: -179.015266 where: bonds (distance) C4'-P energy: -56.933 bonds (distance) P-C4' energy: -56.165 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: 14.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1080.108591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.108591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.108591 (E_RNA) where: Base-Base interactions energy: -742.257 where: short stacking energy: -338.677 Base-Backbone interact. energy: 0.382 local terms energy: -338.233684 where: bonds (distance) C4'-P energy: -66.415 bonds (distance) P-C4' energy: -55.549 flat angles C4'-P-C4' energy: -78.351 flat angles P-C4'-P energy: -42.934 tors. eta vs tors. theta energy: -94.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1030.661388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.661388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.661388 (E_RNA) where: Base-Base interactions energy: -695.103 where: short stacking energy: -300.345 Base-Backbone interact. energy: -2.729 local terms energy: -332.828927 where: bonds (distance) C4'-P energy: -64.916 bonds (distance) P-C4' energy: -67.256 flat angles C4'-P-C4' energy: -65.217 flat angles P-C4'-P energy: -46.451 tors. eta vs tors. theta energy: -88.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1000.877132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.877132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.877132 (E_RNA) where: Base-Base interactions energy: -678.874 where: short stacking energy: -308.280 Base-Backbone interact. energy: 0.207 local terms energy: -322.210411 where: bonds (distance) C4'-P energy: -49.025 bonds (distance) P-C4' energy: -58.881 flat angles C4'-P-C4' energy: -69.050 flat angles P-C4'-P energy: -47.422 tors. eta vs tors. theta energy: -97.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -904.459893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.459893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.459893 (E_RNA) where: Base-Base interactions energy: -600.567 where: short stacking energy: -238.620 Base-Backbone interact. energy: -1.677 local terms energy: -302.215529 where: bonds (distance) C4'-P energy: -58.430 bonds (distance) P-C4' energy: -65.442 flat angles C4'-P-C4' energy: -64.357 flat angles P-C4'-P energy: -47.212 tors. eta vs tors. theta energy: -66.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -823.610269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.610269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.610269 (E_RNA) where: Base-Base interactions energy: -515.183 where: short stacking energy: -230.891 Base-Backbone interact. energy: -1.591 local terms energy: -306.836306 where: bonds (distance) C4'-P energy: -65.298 bonds (distance) P-C4' energy: -63.462 flat angles C4'-P-C4' energy: -74.197 flat angles P-C4'-P energy: -41.781 tors. eta vs tors. theta energy: -62.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -621.806739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.806739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.806739 (E_RNA) where: Base-Base interactions energy: -365.994 where: short stacking energy: -168.842 Base-Backbone interact. energy: -2.617 local terms energy: -253.195537 where: bonds (distance) C4'-P energy: -57.356 bonds (distance) P-C4' energy: -70.343 flat angles C4'-P-C4' energy: -55.211 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -582.810849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.810849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.810849 (E_RNA) where: Base-Base interactions energy: -346.363 where: short stacking energy: -170.614 Base-Backbone interact. energy: -1.597 local terms energy: -234.850485 where: bonds (distance) C4'-P energy: -55.864 bonds (distance) P-C4' energy: -72.748 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -28.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -381.706674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.706674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.706674 (E_RNA) where: Base-Base interactions energy: -182.379 where: short stacking energy: -126.050 Base-Backbone interact. energy: 0.761 local terms energy: -200.088546 where: bonds (distance) C4'-P energy: -44.605 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -59.043 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -12.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -307.637020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.637020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.637020 (E_RNA) where: Base-Base interactions energy: -125.787 where: short stacking energy: -91.803 Base-Backbone interact. energy: -2.079 local terms energy: -179.771487 where: bonds (distance) C4'-P energy: -50.064 bonds (distance) P-C4' energy: -54.456 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -1.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -266.687902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.687902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.687902 (E_RNA) where: Base-Base interactions energy: -79.286 where: short stacking energy: -81.298 Base-Backbone interact. energy: -1.199 local terms energy: -186.203514 where: bonds (distance) C4'-P energy: -59.319 bonds (distance) P-C4' energy: -61.646 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: 9.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1084.222204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.222204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.222204 (E_RNA) where: Base-Base interactions energy: -715.209 where: short stacking energy: -326.329 Base-Backbone interact. energy: 1.128 local terms energy: -370.140806 where: bonds (distance) C4'-P energy: -75.078 bonds (distance) P-C4' energy: -69.571 flat angles C4'-P-C4' energy: -71.962 flat angles P-C4'-P energy: -49.409 tors. eta vs tors. theta energy: -104.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1019.079164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.079164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.079164 (E_RNA) where: Base-Base interactions energy: -707.887 where: short stacking energy: -304.905 Base-Backbone interact. energy: -0.476 local terms energy: -310.717030 where: bonds (distance) C4'-P energy: -61.362 bonds (distance) P-C4' energy: -61.082 flat angles C4'-P-C4' energy: -60.738 flat angles P-C4'-P energy: -45.946 tors. eta vs tors. theta energy: -81.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1019.357054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.357054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.357054 (E_RNA) where: Base-Base interactions energy: -678.801 where: short stacking energy: -300.040 Base-Backbone interact. energy: 0.162 local terms energy: -340.718029 where: bonds (distance) C4'-P energy: -64.272 bonds (distance) P-C4' energy: -68.703 flat angles C4'-P-C4' energy: -65.944 flat angles P-C4'-P energy: -49.428 tors. eta vs tors. theta energy: -92.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -915.784208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.784208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.784208 (E_RNA) where: Base-Base interactions energy: -620.216 where: short stacking energy: -262.323 Base-Backbone interact. energy: -1.474 local terms energy: -294.094426 where: bonds (distance) C4'-P energy: -63.063 bonds (distance) P-C4' energy: -62.278 flat angles C4'-P-C4' energy: -69.485 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -67.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -771.650080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.650080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.650080 (E_RNA) where: Base-Base interactions energy: -505.410 where: short stacking energy: -228.743 Base-Backbone interact. energy: -1.764 local terms energy: -264.476208 where: bonds (distance) C4'-P energy: -57.829 bonds (distance) P-C4' energy: -65.846 flat angles C4'-P-C4' energy: -52.976 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -57.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -683.411993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.411993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.411993 (E_RNA) where: Base-Base interactions energy: -427.346 where: short stacking energy: -203.400 Base-Backbone interact. energy: -1.482 local terms energy: -254.583774 where: bonds (distance) C4'-P energy: -54.684 bonds (distance) P-C4' energy: -57.815 flat angles C4'-P-C4' energy: -59.510 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -599.530466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.530466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.530466 (E_RNA) where: Base-Base interactions energy: -361.239 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.755 local terms energy: -237.536513 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -63.072 flat angles C4'-P-C4' energy: -58.931 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -366.393476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.393476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.393476 (E_RNA) where: Base-Base interactions energy: -156.122 where: short stacking energy: -103.133 Base-Backbone interact. energy: -1.542 local terms energy: -208.729333 where: bonds (distance) C4'-P energy: -60.315 bonds (distance) P-C4' energy: -67.322 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -10.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -301.821652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.821652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.821652 (E_RNA) where: Base-Base interactions energy: -100.461 where: short stacking energy: -87.255 Base-Backbone interact. energy: 6.639 local terms energy: -207.999463 where: bonds (distance) C4'-P energy: -59.369 bonds (distance) P-C4' energy: -59.860 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -5.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -317.887688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.887688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.887688 (E_RNA) where: Base-Base interactions energy: -147.853 where: short stacking energy: -85.707 Base-Backbone interact. energy: -0.693 local terms energy: -169.341916 where: bonds (distance) C4'-P energy: -55.826 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: 1.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1074.933813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.933813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.933813 (E_RNA) where: Base-Base interactions energy: -726.481 where: short stacking energy: -326.479 Base-Backbone interact. energy: 1.924 local terms energy: -350.376840 where: bonds (distance) C4'-P energy: -66.537 bonds (distance) P-C4' energy: -65.225 flat angles C4'-P-C4' energy: -77.221 flat angles P-C4'-P energy: -41.428 tors. eta vs tors. theta energy: -99.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1007.214491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.214491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.214491 (E_RNA) where: Base-Base interactions energy: -683.870 where: short stacking energy: -300.148 Base-Backbone interact. energy: -0.377 local terms energy: -322.968041 where: bonds (distance) C4'-P energy: -58.560 bonds (distance) P-C4' energy: -61.327 flat angles C4'-P-C4' energy: -73.581 flat angles P-C4'-P energy: -43.359 tors. eta vs tors. theta energy: -86.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -996.128481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.128481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.128481 (E_RNA) where: Base-Base interactions energy: -700.610 where: short stacking energy: -280.152 Base-Backbone interact. energy: 1.138 local terms energy: -296.655728 where: bonds (distance) C4'-P energy: -53.094 bonds (distance) P-C4' energy: -61.227 flat angles C4'-P-C4' energy: -62.041 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: -82.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -903.926817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.926817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.926817 (E_RNA) where: Base-Base interactions energy: -604.338 where: short stacking energy: -255.127 Base-Backbone interact. energy: 0.331 local terms energy: -299.919670 where: bonds (distance) C4'-P energy: -58.259 bonds (distance) P-C4' energy: -60.791 flat angles C4'-P-C4' energy: -68.194 flat angles P-C4'-P energy: -44.794 tors. eta vs tors. theta energy: -67.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -774.088462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.088462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.088462 (E_RNA) where: Base-Base interactions energy: -523.072 where: short stacking energy: -224.282 Base-Backbone interact. energy: -0.030 local terms energy: -250.986141 where: bonds (distance) C4'-P energy: -57.151 bonds (distance) P-C4' energy: -56.160 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -63.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -695.991897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.991897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.991897 (E_RNA) where: Base-Base interactions energy: -435.195 where: short stacking energy: -207.993 Base-Backbone interact. energy: -1.067 local terms energy: -259.730371 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -65.035 flat angles C4'-P-C4' energy: -61.319 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -595.989248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.989248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.989248 (E_RNA) where: Base-Base interactions energy: -351.872 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.773 local terms energy: -243.344047 where: bonds (distance) C4'-P energy: -57.708 bonds (distance) P-C4' energy: -61.682 flat angles C4'-P-C4' energy: -57.951 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -369.084222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.084222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.084222 (E_RNA) where: Base-Base interactions energy: -173.812 where: short stacking energy: -112.563 Base-Backbone interact. energy: -1.126 local terms energy: -194.146348 where: bonds (distance) C4'-P energy: -49.367 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -286.169457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.169457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.169457 (E_RNA) where: Base-Base interactions energy: -107.711 where: short stacking energy: -102.340 Base-Backbone interact. energy: -0.556 local terms energy: -177.902652 where: bonds (distance) C4'-P energy: -50.684 bonds (distance) P-C4' energy: -54.790 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -2.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -340.816763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.816763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.816763 (E_RNA) where: Base-Base interactions energy: -161.105 where: short stacking energy: -73.583 Base-Backbone interact. energy: -0.087 local terms energy: -179.625194 where: bonds (distance) C4'-P energy: -59.671 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: 9.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1078.264521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.264521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.264521 (E_RNA) where: Base-Base interactions energy: -722.084 where: short stacking energy: -317.993 Base-Backbone interact. energy: -0.040 local terms energy: -356.140068 where: bonds (distance) C4'-P energy: -64.804 bonds (distance) P-C4' energy: -71.120 flat angles C4'-P-C4' energy: -75.826 flat angles P-C4'-P energy: -46.056 tors. eta vs tors. theta energy: -98.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1046.679279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.679279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.679279 (E_RNA) where: Base-Base interactions energy: -711.609 where: short stacking energy: -306.084 Base-Backbone interact. energy: -1.695 local terms energy: -333.374697 where: bonds (distance) C4'-P energy: -63.570 bonds (distance) P-C4' energy: -61.213 flat angles C4'-P-C4' energy: -72.026 flat angles P-C4'-P energy: -45.653 tors. eta vs tors. theta energy: -90.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1007.514075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.514075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.514075 (E_RNA) where: Base-Base interactions energy: -678.986 where: short stacking energy: -287.466 Base-Backbone interact. energy: -1.546 local terms energy: -326.982896 where: bonds (distance) C4'-P energy: -62.082 bonds (distance) P-C4' energy: -67.314 flat angles C4'-P-C4' energy: -72.071 flat angles P-C4'-P energy: -39.998 tors. eta vs tors. theta energy: -85.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -905.122823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.122823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.122823 (E_RNA) where: Base-Base interactions energy: -614.645 where: short stacking energy: -260.953 Base-Backbone interact. energy: -2.424 local terms energy: -288.054290 where: bonds (distance) C4'-P energy: -62.170 bonds (distance) P-C4' energy: -50.893 flat angles C4'-P-C4' energy: -66.365 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -70.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -784.142881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.142881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.142881 (E_RNA) where: Base-Base interactions energy: -502.157 where: short stacking energy: -227.918 Base-Backbone interact. energy: -1.161 local terms energy: -280.824167 where: bonds (distance) C4'-P energy: -56.470 bonds (distance) P-C4' energy: -60.357 flat angles C4'-P-C4' energy: -65.968 flat angles P-C4'-P energy: -43.255 tors. eta vs tors. theta energy: -54.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -694.568749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.568749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.568749 (E_RNA) where: Base-Base interactions energy: -412.744 where: short stacking energy: -191.626 Base-Backbone interact. energy: -3.133 local terms energy: -278.692426 where: bonds (distance) C4'-P energy: -62.656 bonds (distance) P-C4' energy: -66.362 flat angles C4'-P-C4' energy: -60.984 flat angles P-C4'-P energy: -39.513 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -696.927043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.927043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.927043 (E_RNA) where: Base-Base interactions energy: -450.343 where: short stacking energy: -195.938 Base-Backbone interact. energy: -2.679 local terms energy: -243.905051 where: bonds (distance) C4'-P energy: -62.273 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -401.005831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.005831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.005831 (E_RNA) where: Base-Base interactions energy: -207.189 where: short stacking energy: -101.955 Base-Backbone interact. energy: 0.254 local terms energy: -194.070601 where: bonds (distance) C4'-P energy: -52.106 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -50.716 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -3.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -408.214820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.214820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.214820 (E_RNA) where: Base-Base interactions energy: -229.441 where: short stacking energy: -112.791 Base-Backbone interact. energy: -2.020 local terms energy: -176.753736 where: bonds (distance) C4'-P energy: -57.299 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -5.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -256.347802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.347802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.347802 (E_RNA) where: Base-Base interactions energy: -85.773 where: short stacking energy: -76.647 Base-Backbone interact. energy: -1.593 local terms energy: -168.981337 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: 7.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1071.410900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.410900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.410900 (E_RNA) where: Base-Base interactions energy: -751.932 where: short stacking energy: -335.470 Base-Backbone interact. energy: -1.293 local terms energy: -318.185348 where: bonds (distance) C4'-P energy: -58.747 bonds (distance) P-C4' energy: -62.977 flat angles C4'-P-C4' energy: -63.249 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -95.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1017.860441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.860441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.860441 (E_RNA) where: Base-Base interactions energy: -694.222 where: short stacking energy: -300.439 Base-Backbone interact. energy: -1.341 local terms energy: -322.297973 where: bonds (distance) C4'-P energy: -54.318 bonds (distance) P-C4' energy: -68.815 flat angles C4'-P-C4' energy: -70.330 flat angles P-C4'-P energy: -45.754 tors. eta vs tors. theta energy: -83.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1016.111821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.111821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.111821 (E_RNA) where: Base-Base interactions energy: -673.347 where: short stacking energy: -320.006 Base-Backbone interact. energy: -0.775 local terms energy: -341.989221 where: bonds (distance) C4'-P energy: -53.380 bonds (distance) P-C4' energy: -71.109 flat angles C4'-P-C4' energy: -74.533 flat angles P-C4'-P energy: -49.549 tors. eta vs tors. theta energy: -93.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -909.566567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.566567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.566567 (E_RNA) where: Base-Base interactions energy: -616.401 where: short stacking energy: -271.349 Base-Backbone interact. energy: -0.206 local terms energy: -292.960439 where: bonds (distance) C4'-P energy: -59.332 bonds (distance) P-C4' energy: -62.510 flat angles C4'-P-C4' energy: -59.493 flat angles P-C4'-P energy: -41.435 tors. eta vs tors. theta energy: -70.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -783.393794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.393794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.393794 (E_RNA) where: Base-Base interactions energy: -500.432 where: short stacking energy: -229.446 Base-Backbone interact. energy: -0.797 local terms energy: -282.165327 where: bonds (distance) C4'-P energy: -61.967 bonds (distance) P-C4' energy: -63.399 flat angles C4'-P-C4' energy: -55.645 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -64.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -680.778364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.778364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.778364 (E_RNA) where: Base-Base interactions energy: -426.970 where: short stacking energy: -202.650 Base-Backbone interact. energy: -1.427 local terms energy: -252.381742 where: bonds (distance) C4'-P energy: -55.639 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -652.845876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.845876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.845876 (E_RNA) where: Base-Base interactions energy: -417.059 where: short stacking energy: -180.003 Base-Backbone interact. energy: -0.311 local terms energy: -235.475610 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -62.111 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -426.918381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.918381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.918381 (E_RNA) where: Base-Base interactions energy: -212.886 where: short stacking energy: -140.299 Base-Backbone interact. energy: -1.992 local terms energy: -212.039433 where: bonds (distance) C4'-P energy: -53.009 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -53.204 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -26.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -392.000837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.000837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.000837 (E_RNA) where: Base-Base interactions energy: -194.482 where: short stacking energy: -111.902 Base-Backbone interact. energy: 0.331 local terms energy: -197.850339 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -58.338 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -9.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -316.120416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.120416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.120416 (E_RNA) where: Base-Base interactions energy: -141.883 where: short stacking energy: -78.182 Base-Backbone interact. energy: 4.504 local terms energy: -178.740657 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -61.854 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -42.161 tors. eta vs tors. theta energy: 4.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1080.561920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.561920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.561920 (E_RNA) where: Base-Base interactions energy: -734.929 where: short stacking energy: -319.894 Base-Backbone interact. energy: -0.723 local terms energy: -344.909923 where: bonds (distance) C4'-P energy: -61.649 bonds (distance) P-C4' energy: -66.833 flat angles C4'-P-C4' energy: -76.527 flat angles P-C4'-P energy: -47.998 tors. eta vs tors. theta energy: -91.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1065.840693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.840693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.840693 (E_RNA) where: Base-Base interactions energy: -730.145 where: short stacking energy: -314.390 Base-Backbone interact. energy: -1.659 local terms energy: -334.036863 where: bonds (distance) C4'-P energy: -60.015 bonds (distance) P-C4' energy: -65.023 flat angles C4'-P-C4' energy: -65.823 flat angles P-C4'-P energy: -46.610 tors. eta vs tors. theta energy: -96.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1051.449046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.449046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.449046 (E_RNA) where: Base-Base interactions energy: -700.685 where: short stacking energy: -312.464 Base-Backbone interact. energy: -0.573 local terms energy: -350.191296 where: bonds (distance) C4'-P energy: -62.348 bonds (distance) P-C4' energy: -61.012 flat angles C4'-P-C4' energy: -69.051 flat angles P-C4'-P energy: -58.901 tors. eta vs tors. theta energy: -98.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -910.521974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.521974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.521974 (E_RNA) where: Base-Base interactions energy: -617.157 where: short stacking energy: -245.202 Base-Backbone interact. energy: -1.708 local terms energy: -291.656908 where: bonds (distance) C4'-P energy: -62.748 bonds (distance) P-C4' energy: -59.148 flat angles C4'-P-C4' energy: -61.806 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -68.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -785.132509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.132509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.132509 (E_RNA) where: Base-Base interactions energy: -514.333 where: short stacking energy: -228.519 Base-Backbone interact. energy: -2.374 local terms energy: -268.425502 where: bonds (distance) C4'-P energy: -53.419 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -67.259 flat angles P-C4'-P energy: -45.129 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -719.984732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.984732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.984732 (E_RNA) where: Base-Base interactions energy: -475.616 where: short stacking energy: -218.119 Base-Backbone interact. energy: -0.052 local terms energy: -244.316031 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -54.314 flat angles C4'-P-C4' energy: -63.149 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -687.990973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.990973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.990973 (E_RNA) where: Base-Base interactions energy: -440.733 where: short stacking energy: -189.005 Base-Backbone interact. energy: -0.314 local terms energy: -246.943853 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -58.763 flat angles C4'-P-C4' energy: -58.573 flat angles P-C4'-P energy: -43.641 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -363.668859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.668859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.668859 (E_RNA) where: Base-Base interactions energy: -169.649 where: short stacking energy: -99.287 Base-Backbone interact. energy: -1.067 local terms energy: -192.953616 where: bonds (distance) C4'-P energy: -57.170 bonds (distance) P-C4' energy: -61.604 flat angles C4'-P-C4' energy: -55.660 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: 8.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -444.742848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.742848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.742848 (E_RNA) where: Base-Base interactions energy: -240.680 where: short stacking energy: -129.225 Base-Backbone interact. energy: -1.014 local terms energy: -203.048102 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -54.137 flat angles C4'-P-C4' energy: -60.945 flat angles P-C4'-P energy: -38.482 tors. eta vs tors. theta energy: -2.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -294.965569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.965569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.965569 (E_RNA) where: Base-Base interactions energy: -127.059 where: short stacking energy: -88.932 Base-Backbone interact. energy: 3.722 local terms energy: -171.628749 where: bonds (distance) C4'-P energy: -60.896 bonds (distance) P-C4' energy: -62.414 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: 14.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1085.787290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.787290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.787290 (E_RNA) where: Base-Base interactions energy: -743.954 where: short stacking energy: -329.217 Base-Backbone interact. energy: -1.769 local terms energy: -340.064363 where: bonds (distance) C4'-P energy: -60.602 bonds (distance) P-C4' energy: -64.696 flat angles C4'-P-C4' energy: -68.967 flat angles P-C4'-P energy: -47.549 tors. eta vs tors. theta energy: -98.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1060.372393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.372393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.372393 (E_RNA) where: Base-Base interactions energy: -726.805 where: short stacking energy: -303.015 Base-Backbone interact. energy: -2.247 local terms energy: -331.320643 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -65.302 flat angles C4'-P-C4' energy: -74.396 flat angles P-C4'-P energy: -49.636 tors. eta vs tors. theta energy: -93.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1037.508947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.508947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.508947 (E_RNA) where: Base-Base interactions energy: -701.816 where: short stacking energy: -324.992 Base-Backbone interact. energy: -3.387 local terms energy: -332.306074 where: bonds (distance) C4'-P energy: -58.179 bonds (distance) P-C4' energy: -65.138 flat angles C4'-P-C4' energy: -69.897 flat angles P-C4'-P energy: -43.770 tors. eta vs tors. theta energy: -95.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -913.353225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.353225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.353225 (E_RNA) where: Base-Base interactions energy: -615.753 where: short stacking energy: -252.860 Base-Backbone interact. energy: 1.453 local terms energy: -299.053581 where: bonds (distance) C4'-P energy: -57.338 bonds (distance) P-C4' energy: -56.427 flat angles C4'-P-C4' energy: -65.170 flat angles P-C4'-P energy: -43.643 tors. eta vs tors. theta energy: -76.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -763.074540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.074540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.074540 (E_RNA) where: Base-Base interactions energy: -500.780 where: short stacking energy: -221.813 Base-Backbone interact. energy: -2.531 local terms energy: -259.763451 where: bonds (distance) C4'-P energy: -63.565 bonds (distance) P-C4' energy: -60.586 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -693.739171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.739171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.739171 (E_RNA) where: Base-Base interactions energy: -454.679 where: short stacking energy: -202.035 Base-Backbone interact. energy: -1.682 local terms energy: -237.377829 where: bonds (distance) C4'-P energy: -55.890 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -685.476796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.476796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.476796 (E_RNA) where: Base-Base interactions energy: -452.536 where: short stacking energy: -194.758 Base-Backbone interact. energy: 0.619 local terms energy: -233.559506 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -60.996 flat angles C4'-P-C4' energy: -51.676 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -506.209774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.209774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.209774 (E_RNA) where: Base-Base interactions energy: -269.974 where: short stacking energy: -148.732 Base-Backbone interact. energy: -0.722 local terms energy: -235.513013 where: bonds (distance) C4'-P energy: -59.052 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -53.728 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -391.874039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.874039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.874039 (E_RNA) where: Base-Base interactions energy: -183.636 where: short stacking energy: -94.756 Base-Backbone interact. energy: -0.788 local terms energy: -207.449778 where: bonds (distance) C4'-P energy: -56.604 bonds (distance) P-C4' energy: -61.594 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -14.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -275.300477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.300477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.300477 (E_RNA) where: Base-Base interactions energy: -119.036 where: short stacking energy: -93.665 Base-Backbone interact. energy: 2.196 local terms energy: -158.460059 where: bonds (distance) C4'-P energy: -54.461 bonds (distance) P-C4' energy: -55.293 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -1.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1083.683372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.683372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.683372 (E_RNA) where: Base-Base interactions energy: -728.082 where: short stacking energy: -306.158 Base-Backbone interact. energy: -2.220 local terms energy: -353.381826 where: bonds (distance) C4'-P energy: -69.828 bonds (distance) P-C4' energy: -66.558 flat angles C4'-P-C4' energy: -74.194 flat angles P-C4'-P energy: -47.122 tors. eta vs tors. theta energy: -95.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1041.023461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.023461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.023461 (E_RNA) where: Base-Base interactions energy: -730.725 where: short stacking energy: -301.065 Base-Backbone interact. energy: -1.726 local terms energy: -308.572041 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -67.257 flat angles C4'-P-C4' energy: -56.803 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -94.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1015.378576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.378576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.378576 (E_RNA) where: Base-Base interactions energy: -676.512 where: short stacking energy: -310.851 Base-Backbone interact. energy: -1.097 local terms energy: -337.769085 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -63.658 flat angles C4'-P-C4' energy: -67.468 flat angles P-C4'-P energy: -48.917 tors. eta vs tors. theta energy: -104.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -930.261521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.261521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.261521 (E_RNA) where: Base-Base interactions energy: -623.616 where: short stacking energy: -268.707 Base-Backbone interact. energy: -0.856 local terms energy: -305.789502 where: bonds (distance) C4'-P energy: -57.859 bonds (distance) P-C4' energy: -65.097 flat angles C4'-P-C4' energy: -61.068 flat angles P-C4'-P energy: -46.708 tors. eta vs tors. theta energy: -75.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -775.132020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.132020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.132020 (E_RNA) where: Base-Base interactions energy: -496.046 where: short stacking energy: -227.188 Base-Backbone interact. energy: -1.601 local terms energy: -277.484930 where: bonds (distance) C4'-P energy: -59.665 bonds (distance) P-C4' energy: -59.715 flat angles C4'-P-C4' energy: -62.367 flat angles P-C4'-P energy: -41.476 tors. eta vs tors. theta energy: -54.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -719.412290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.412290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.412290 (E_RNA) where: Base-Base interactions energy: -482.834 where: short stacking energy: -236.989 Base-Backbone interact. energy: 3.676 local terms energy: -240.254176 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -55.084 flat angles C4'-P-C4' energy: -54.736 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -698.177314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.177314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.177314 (E_RNA) where: Base-Base interactions energy: -430.483 where: short stacking energy: -201.033 Base-Backbone interact. energy: -3.157 local terms energy: -264.537305 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -68.575 flat angles C4'-P-C4' energy: -61.911 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -514.144588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.144588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.144588 (E_RNA) where: Base-Base interactions energy: -301.200 where: short stacking energy: -141.113 Base-Backbone interact. energy: -1.272 local terms energy: -211.672716 where: bonds (distance) C4'-P energy: -49.253 bonds (distance) P-C4' energy: -49.662 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -17.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -320.076455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.076455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.076455 (E_RNA) where: Base-Base interactions energy: -136.055 where: short stacking energy: -80.617 Base-Backbone interact. energy: 0.691 local terms energy: -184.712786 where: bonds (distance) C4'-P energy: -59.540 bonds (distance) P-C4' energy: -58.269 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: 3.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -255.920815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.920815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.920815 (E_RNA) where: Base-Base interactions energy: -73.514 where: short stacking energy: -72.890 Base-Backbone interact. energy: -0.429 local terms energy: -181.977810 where: bonds (distance) C4'-P energy: -60.413 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -0.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1070.177646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.177646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.177646 (E_RNA) where: Base-Base interactions energy: -715.126 where: short stacking energy: -310.017 Base-Backbone interact. energy: -1.558 local terms energy: -353.493936 where: bonds (distance) C4'-P energy: -67.592 bonds (distance) P-C4' energy: -65.429 flat angles C4'-P-C4' energy: -73.714 flat angles P-C4'-P energy: -48.806 tors. eta vs tors. theta energy: -97.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1049.817004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.817004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.817004 (E_RNA) where: Base-Base interactions energy: -727.720 where: short stacking energy: -297.717 Base-Backbone interact. energy: -1.880 local terms energy: -320.216635 where: bonds (distance) C4'-P energy: -64.919 bonds (distance) P-C4' energy: -63.904 flat angles C4'-P-C4' energy: -69.135 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -87.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1021.420105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.420105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.420105 (E_RNA) where: Base-Base interactions energy: -678.699 where: short stacking energy: -293.560 Base-Backbone interact. energy: -4.764 local terms energy: -337.956795 where: bonds (distance) C4'-P energy: -70.282 bonds (distance) P-C4' energy: -66.607 flat angles C4'-P-C4' energy: -67.214 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -92.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -921.955906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.955906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.955906 (E_RNA) where: Base-Base interactions energy: -608.052 where: short stacking energy: -265.821 Base-Backbone interact. energy: -0.081 local terms energy: -313.822771 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -69.612 flat angles C4'-P-C4' energy: -66.660 flat angles P-C4'-P energy: -56.352 tors. eta vs tors. theta energy: -71.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -761.406425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.406425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.406425 (E_RNA) where: Base-Base interactions energy: -479.840 where: short stacking energy: -223.522 Base-Backbone interact. energy: -1.309 local terms energy: -280.257103 where: bonds (distance) C4'-P energy: -52.067 bonds (distance) P-C4' energy: -57.129 flat angles C4'-P-C4' energy: -72.021 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -65.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -732.236447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.236447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.236447 (E_RNA) where: Base-Base interactions energy: -481.621 where: short stacking energy: -216.806 Base-Backbone interact. energy: -0.576 local terms energy: -250.039576 where: bonds (distance) C4'-P energy: -55.444 bonds (distance) P-C4' energy: -62.171 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -694.760271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.760271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.760271 (E_RNA) where: Base-Base interactions energy: -446.350 where: short stacking energy: -208.421 Base-Backbone interact. energy: -0.966 local terms energy: -247.444665 where: bonds (distance) C4'-P energy: -55.924 bonds (distance) P-C4' energy: -58.909 flat angles C4'-P-C4' energy: -56.144 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -477.749303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.749303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.749303 (E_RNA) where: Base-Base interactions energy: -277.057 where: short stacking energy: -143.404 Base-Backbone interact. energy: -2.089 local terms energy: -198.603392 where: bonds (distance) C4'-P energy: -57.520 bonds (distance) P-C4' energy: -53.683 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -14.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -369.165386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.165386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.165386 (E_RNA) where: Base-Base interactions energy: -195.707 where: short stacking energy: -101.720 Base-Backbone interact. energy: -1.152 local terms energy: -172.305981 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: 5.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -262.294150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.294150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.294150 (E_RNA) where: Base-Base interactions energy: -111.069 where: short stacking energy: -73.609 Base-Backbone interact. energy: 0.865 local terms energy: -152.090110 where: bonds (distance) C4'-P energy: -54.400 bonds (distance) P-C4' energy: -53.924 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: 13.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1083.787506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.787506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.787506 (E_RNA) where: Base-Base interactions energy: -748.755 where: short stacking energy: -337.273 Base-Backbone interact. energy: -1.526 local terms energy: -333.506189 where: bonds (distance) C4'-P energy: -61.587 bonds (distance) P-C4' energy: -58.790 flat angles C4'-P-C4' energy: -69.796 flat angles P-C4'-P energy: -53.981 tors. eta vs tors. theta energy: -89.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1046.347568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.347568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.347568 (E_RNA) where: Base-Base interactions energy: -707.355 where: short stacking energy: -293.746 Base-Backbone interact. energy: 0.155 local terms energy: -339.147859 where: bonds (distance) C4'-P energy: -69.571 bonds (distance) P-C4' energy: -61.784 flat angles C4'-P-C4' energy: -69.062 flat angles P-C4'-P energy: -43.082 tors. eta vs tors. theta energy: -95.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1005.757556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.757556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.757556 (E_RNA) where: Base-Base interactions energy: -667.426 where: short stacking energy: -300.138 Base-Backbone interact. energy: -0.268 local terms energy: -338.064032 where: bonds (distance) C4'-P energy: -67.443 bonds (distance) P-C4' energy: -65.546 flat angles C4'-P-C4' energy: -59.387 flat angles P-C4'-P energy: -49.541 tors. eta vs tors. theta energy: -96.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -920.084541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.084541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.084541 (E_RNA) where: Base-Base interactions energy: -607.940 where: short stacking energy: -243.697 Base-Backbone interact. energy: -0.252 local terms energy: -311.892322 where: bonds (distance) C4'-P energy: -72.076 bonds (distance) P-C4' energy: -69.773 flat angles C4'-P-C4' energy: -65.789 flat angles P-C4'-P energy: -47.619 tors. eta vs tors. theta energy: -56.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -784.423042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.423042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.423042 (E_RNA) where: Base-Base interactions energy: -523.802 where: short stacking energy: -223.748 Base-Backbone interact. energy: -1.039 local terms energy: -259.581511 where: bonds (distance) C4'-P energy: -52.900 bonds (distance) P-C4' energy: -59.129 flat angles C4'-P-C4' energy: -64.279 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -728.498716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.498716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.498716 (E_RNA) where: Base-Base interactions energy: -458.061 where: short stacking energy: -200.421 Base-Backbone interact. energy: -0.947 local terms energy: -269.490834 where: bonds (distance) C4'-P energy: -55.838 bonds (distance) P-C4' energy: -64.063 flat angles C4'-P-C4' energy: -60.996 flat angles P-C4'-P energy: -36.700 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -691.587960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.587960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.587960 (E_RNA) where: Base-Base interactions energy: -431.773 where: short stacking energy: -200.005 Base-Backbone interact. energy: 1.834 local terms energy: -261.649185 where: bonds (distance) C4'-P energy: -56.159 bonds (distance) P-C4' energy: -63.272 flat angles C4'-P-C4' energy: -57.446 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -495.228201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.228201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.228201 (E_RNA) where: Base-Base interactions energy: -279.471 where: short stacking energy: -163.058 Base-Backbone interact. energy: -1.746 local terms energy: -214.011302 where: bonds (distance) C4'-P energy: -62.379 bonds (distance) P-C4' energy: -49.441 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -428.421653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.421653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.421653 (E_RNA) where: Base-Base interactions energy: -220.136 where: short stacking energy: -137.818 Base-Backbone interact. energy: -0.785 local terms energy: -207.500945 where: bonds (distance) C4'-P energy: -55.068 bonds (distance) P-C4' energy: -60.722 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -26.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -284.614349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.614349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.614349 (E_RNA) where: Base-Base interactions energy: -116.505 where: short stacking energy: -88.774 Base-Backbone interact. energy: -0.950 local terms energy: -167.159956 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -70.810 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: 5.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1069.974867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.974867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.974867 (E_RNA) where: Base-Base interactions energy: -727.324 where: short stacking energy: -317.299 Base-Backbone interact. energy: 0.660 local terms energy: -343.310545 where: bonds (distance) C4'-P energy: -62.918 bonds (distance) P-C4' energy: -64.122 flat angles C4'-P-C4' energy: -76.439 flat angles P-C4'-P energy: -46.853 tors. eta vs tors. theta energy: -92.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1047.161239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.161239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.161239 (E_RNA) where: Base-Base interactions energy: -717.069 where: short stacking energy: -297.634 Base-Backbone interact. energy: -2.268 local terms energy: -327.823984 where: bonds (distance) C4'-P energy: -53.958 bonds (distance) P-C4' energy: -68.174 flat angles C4'-P-C4' energy: -73.336 flat angles P-C4'-P energy: -42.388 tors. eta vs tors. theta energy: -89.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1022.325603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.325603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.325603 (E_RNA) where: Base-Base interactions energy: -691.057 where: short stacking energy: -327.613 Base-Backbone interact. energy: -1.327 local terms energy: -329.942029 where: bonds (distance) C4'-P energy: -49.667 bonds (distance) P-C4' energy: -59.186 flat angles C4'-P-C4' energy: -65.860 flat angles P-C4'-P energy: -50.992 tors. eta vs tors. theta energy: -104.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -873.956143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.956143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.956143 (E_RNA) where: Base-Base interactions energy: -581.643 where: short stacking energy: -234.509 Base-Backbone interact. energy: -0.555 local terms energy: -291.759033 where: bonds (distance) C4'-P energy: -59.225 bonds (distance) P-C4' energy: -63.463 flat angles C4'-P-C4' energy: -58.770 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -67.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -752.365476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.365476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.365476 (E_RNA) where: Base-Base interactions energy: -482.843 where: short stacking energy: -213.989 Base-Backbone interact. energy: 0.707 local terms energy: -270.229735 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -69.292 flat angles C4'-P-C4' energy: -68.057 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -734.544401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.544401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.544401 (E_RNA) where: Base-Base interactions energy: -471.640 where: short stacking energy: -214.942 Base-Backbone interact. energy: -2.829 local terms energy: -260.074971 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -63.561 flat angles C4'-P-C4' energy: -61.104 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -54.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -718.699909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.699909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.699909 (E_RNA) where: Base-Base interactions energy: -459.320 where: short stacking energy: -207.575 Base-Backbone interact. energy: -1.238 local terms energy: -258.142303 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -63.583 flat angles C4'-P-C4' energy: -60.375 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -530.860488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.860488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.860488 (E_RNA) where: Base-Base interactions energy: -329.047 where: short stacking energy: -175.036 Base-Backbone interact. energy: -2.367 local terms energy: -199.446415 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -36.365 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -447.093729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.093729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.093729 (E_RNA) where: Base-Base interactions energy: -260.037 where: short stacking energy: -130.967 Base-Backbone interact. energy: -0.813 local terms energy: -186.243086 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -12.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -267.926680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.926680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.926680 (E_RNA) where: Base-Base interactions energy: -70.979 where: short stacking energy: -65.277 Base-Backbone interact. energy: -1.534 local terms energy: -195.413640 where: bonds (distance) C4'-P energy: -63.774 bonds (distance) P-C4' energy: -61.407 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: 15.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1093.551888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.551888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.551888 (E_RNA) where: Base-Base interactions energy: -737.541 where: short stacking energy: -329.674 Base-Backbone interact. energy: 0.484 local terms energy: -356.495161 where: bonds (distance) C4'-P energy: -60.101 bonds (distance) P-C4' energy: -69.837 flat angles C4'-P-C4' energy: -75.400 flat angles P-C4'-P energy: -47.126 tors. eta vs tors. theta energy: -104.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1020.231052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.231052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.231052 (E_RNA) where: Base-Base interactions energy: -705.718 where: short stacking energy: -293.343 Base-Backbone interact. energy: -1.955 local terms energy: -312.558049 where: bonds (distance) C4'-P energy: -58.200 bonds (distance) P-C4' energy: -64.179 flat angles C4'-P-C4' energy: -65.236 flat angles P-C4'-P energy: -39.314 tors. eta vs tors. theta energy: -85.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1022.402959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.402959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.402959 (E_RNA) where: Base-Base interactions energy: -693.355 where: short stacking energy: -315.414 Base-Backbone interact. energy: 2.091 local terms energy: -331.138519 where: bonds (distance) C4'-P energy: -55.954 bonds (distance) P-C4' energy: -61.923 flat angles C4'-P-C4' energy: -69.908 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -100.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -867.939804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.939804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.939804 (E_RNA) where: Base-Base interactions energy: -580.533 where: short stacking energy: -243.830 Base-Backbone interact. energy: -1.043 local terms energy: -286.363925 where: bonds (distance) C4'-P energy: -57.052 bonds (distance) P-C4' energy: -64.603 flat angles C4'-P-C4' energy: -54.528 flat angles P-C4'-P energy: -50.958 tors. eta vs tors. theta energy: -59.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -775.945211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.945211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.945211 (E_RNA) where: Base-Base interactions energy: -515.904 where: short stacking energy: -242.060 Base-Backbone interact. energy: -1.511 local terms energy: -258.530266 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -61.232 flat angles C4'-P-C4' energy: -61.988 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -60.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -694.606163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.606163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.606163 (E_RNA) where: Base-Base interactions energy: -438.326 where: short stacking energy: -196.587 Base-Backbone interact. energy: -2.250 local terms energy: -254.029555 where: bonds (distance) C4'-P energy: -57.592 bonds (distance) P-C4' energy: -57.421 flat angles C4'-P-C4' energy: -63.152 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -678.452559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.452559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.452559 (E_RNA) where: Base-Base interactions energy: -431.544 where: short stacking energy: -196.574 Base-Backbone interact. energy: -1.773 local terms energy: -245.136106 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -68.254 flat angles P-C4'-P energy: -42.408 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -536.360516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.360516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.360516 (E_RNA) where: Base-Base interactions energy: -327.103 where: short stacking energy: -166.153 Base-Backbone interact. energy: 1.750 local terms energy: -211.007772 where: bonds (distance) C4'-P energy: -54.256 bonds (distance) P-C4' energy: -53.655 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -415.094334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.094334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.094334 (E_RNA) where: Base-Base interactions energy: -201.204 where: short stacking energy: -113.783 Base-Backbone interact. energy: -1.161 local terms energy: -212.730042 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -57.429 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -24.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -315.550862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.550862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.550862 (E_RNA) where: Base-Base interactions energy: -132.375 where: short stacking energy: -93.746 Base-Backbone interact. energy: 2.888 local terms energy: -186.064352 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -55.913 flat angles C4'-P-C4' energy: -54.483 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: 1.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1080.678565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.678565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.678565 (E_RNA) where: Base-Base interactions energy: -729.183 where: short stacking energy: -328.143 Base-Backbone interact. energy: -0.574 local terms energy: -350.921136 where: bonds (distance) C4'-P energy: -63.775 bonds (distance) P-C4' energy: -65.930 flat angles C4'-P-C4' energy: -75.746 flat angles P-C4'-P energy: -46.023 tors. eta vs tors. theta energy: -99.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1039.915681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.915681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.915681 (E_RNA) where: Base-Base interactions energy: -707.941 where: short stacking energy: -317.661 Base-Backbone interact. energy: -0.498 local terms energy: -331.476157 where: bonds (distance) C4'-P energy: -63.253 bonds (distance) P-C4' energy: -64.677 flat angles C4'-P-C4' energy: -66.553 flat angles P-C4'-P energy: -41.921 tors. eta vs tors. theta energy: -95.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1005.439363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.439363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.439363 (E_RNA) where: Base-Base interactions energy: -708.281 where: short stacking energy: -311.284 Base-Backbone interact. energy: -1.879 local terms energy: -295.279272 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -55.274 flat angles C4'-P-C4' energy: -65.481 flat angles P-C4'-P energy: -39.775 tors. eta vs tors. theta energy: -87.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -855.346293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.346293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.346293 (E_RNA) where: Base-Base interactions energy: -556.764 where: short stacking energy: -246.808 Base-Backbone interact. energy: -0.945 local terms energy: -297.637491 where: bonds (distance) C4'-P energy: -61.413 bonds (distance) P-C4' energy: -68.046 flat angles C4'-P-C4' energy: -58.073 flat angles P-C4'-P energy: -45.015 tors. eta vs tors. theta energy: -65.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -736.649304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.649304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.649304 (E_RNA) where: Base-Base interactions energy: -469.333 where: short stacking energy: -235.506 Base-Backbone interact. energy: -1.298 local terms energy: -266.017560 where: bonds (distance) C4'-P energy: -51.021 bonds (distance) P-C4' energy: -60.344 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -65.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -715.414423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.414423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.414423 (E_RNA) where: Base-Base interactions energy: -444.127 where: short stacking energy: -206.480 Base-Backbone interact. energy: -3.807 local terms energy: -267.480589 where: bonds (distance) C4'-P energy: -55.948 bonds (distance) P-C4' energy: -56.131 flat angles C4'-P-C4' energy: -66.716 flat angles P-C4'-P energy: -41.999 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -580.327510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.327510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.327510 (E_RNA) where: Base-Base interactions energy: -354.669 where: short stacking energy: -179.009 Base-Backbone interact. energy: 0.991 local terms energy: -226.649730 where: bonds (distance) C4'-P energy: -51.476 bonds (distance) P-C4' energy: -59.318 flat angles C4'-P-C4' energy: -51.980 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -551.729576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.729576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.729576 (E_RNA) where: Base-Base interactions energy: -320.392 where: short stacking energy: -156.004 Base-Backbone interact. energy: -0.284 local terms energy: -231.053466 where: bonds (distance) C4'-P energy: -54.922 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -55.707 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -426.429795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.429795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.429795 (E_RNA) where: Base-Base interactions energy: -203.660 where: short stacking energy: -107.092 Base-Backbone interact. energy: -0.534 local terms energy: -222.236111 where: bonds (distance) C4'-P energy: -62.861 bonds (distance) P-C4' energy: -51.947 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -21.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -267.056002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.056002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.056002 (E_RNA) where: Base-Base interactions energy: -95.095 where: short stacking energy: -86.464 Base-Backbone interact. energy: 0.875 local terms energy: -172.836159 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: 4.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1084.814485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.814485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.814485 (E_RNA) where: Base-Base interactions energy: -730.581 where: short stacking energy: -321.003 Base-Backbone interact. energy: -2.591 local terms energy: -351.642597 where: bonds (distance) C4'-P energy: -63.955 bonds (distance) P-C4' energy: -61.897 flat angles C4'-P-C4' energy: -73.965 flat angles P-C4'-P energy: -51.888 tors. eta vs tors. theta energy: -99.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1045.082779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.082779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.082779 (E_RNA) where: Base-Base interactions energy: -698.197 where: short stacking energy: -300.531 Base-Backbone interact. energy: -2.117 local terms energy: -344.768040 where: bonds (distance) C4'-P energy: -61.919 bonds (distance) P-C4' energy: -68.019 flat angles C4'-P-C4' energy: -76.605 flat angles P-C4'-P energy: -47.032 tors. eta vs tors. theta energy: -91.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1012.847281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.847281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.847281 (E_RNA) where: Base-Base interactions energy: -698.316 where: short stacking energy: -305.916 Base-Backbone interact. energy: 1.330 local terms energy: -315.862031 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -72.433 flat angles P-C4'-P energy: -47.745 tors. eta vs tors. theta energy: -88.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -856.018813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.018813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.018813 (E_RNA) where: Base-Base interactions energy: -589.631 where: short stacking energy: -264.120 Base-Backbone interact. energy: -1.695 local terms energy: -264.692442 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -61.088 flat angles C4'-P-C4' energy: -64.542 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -54.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -741.250565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.250565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.250565 (E_RNA) where: Base-Base interactions energy: -468.332 where: short stacking energy: -222.542 Base-Backbone interact. energy: -1.247 local terms energy: -271.671417 where: bonds (distance) C4'-P energy: -53.875 bonds (distance) P-C4' energy: -60.268 flat angles C4'-P-C4' energy: -64.081 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -59.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -702.405329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.405329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.405329 (E_RNA) where: Base-Base interactions energy: -443.967 where: short stacking energy: -220.065 Base-Backbone interact. energy: -2.023 local terms energy: -256.414863 where: bonds (distance) C4'-P energy: -52.916 bonds (distance) P-C4' energy: -61.848 flat angles C4'-P-C4' energy: -57.571 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -572.740453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.740453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.740453 (E_RNA) where: Base-Base interactions energy: -345.415 where: short stacking energy: -172.036 Base-Backbone interact. energy: -1.081 local terms energy: -226.244482 where: bonds (distance) C4'-P energy: -53.803 bonds (distance) P-C4' energy: -52.061 flat angles C4'-P-C4' energy: -53.325 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -562.723402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.723402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.723402 (E_RNA) where: Base-Base interactions energy: -341.655 where: short stacking energy: -159.204 Base-Backbone interact. energy: -0.470 local terms energy: -220.598189 where: bonds (distance) C4'-P energy: -52.544 bonds (distance) P-C4' energy: -52.726 flat angles C4'-P-C4' energy: -61.712 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -29.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -414.853789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.853789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.853789 (E_RNA) where: Base-Base interactions energy: -219.847 where: short stacking energy: -127.218 Base-Backbone interact. energy: -0.812 local terms energy: -194.194004 where: bonds (distance) C4'-P energy: -52.106 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -54.318 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -13.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -265.566418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.566418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.566418 (E_RNA) where: Base-Base interactions energy: -98.441 where: short stacking energy: -80.455 Base-Backbone interact. energy: -1.576 local terms energy: -165.549358 where: bonds (distance) C4'-P energy: -54.229 bonds (distance) P-C4' energy: -60.896 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: 11.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1088.163496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.163496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.163496 (E_RNA) where: Base-Base interactions energy: -749.991 where: short stacking energy: -322.577 Base-Backbone interact. energy: -1.359 local terms energy: -336.813213 where: bonds (distance) C4'-P energy: -67.224 bonds (distance) P-C4' energy: -60.314 flat angles C4'-P-C4' energy: -73.234 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -97.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1044.883655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.883655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.883655 (E_RNA) where: Base-Base interactions energy: -705.451 where: short stacking energy: -318.179 Base-Backbone interact. energy: -1.800 local terms energy: -337.633444 where: bonds (distance) C4'-P energy: -66.376 bonds (distance) P-C4' energy: -65.841 flat angles C4'-P-C4' energy: -65.264 flat angles P-C4'-P energy: -48.183 tors. eta vs tors. theta energy: -91.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1028.896797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.896797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.896797 (E_RNA) where: Base-Base interactions energy: -714.586 where: short stacking energy: -327.002 Base-Backbone interact. energy: 0.733 local terms energy: -315.044209 where: bonds (distance) C4'-P energy: -55.164 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -67.902 flat angles P-C4'-P energy: -42.482 tors. eta vs tors. theta energy: -98.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -912.881347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.881347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.881347 (E_RNA) where: Base-Base interactions energy: -617.548 where: short stacking energy: -279.711 Base-Backbone interact. energy: 2.082 local terms energy: -297.415272 where: bonds (distance) C4'-P energy: -52.162 bonds (distance) P-C4' energy: -64.574 flat angles C4'-P-C4' energy: -62.956 flat angles P-C4'-P energy: -50.620 tors. eta vs tors. theta energy: -67.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -748.178143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.178143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.178143 (E_RNA) where: Base-Base interactions energy: -479.869 where: short stacking energy: -225.328 Base-Backbone interact. energy: -0.171 local terms energy: -268.137492 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -60.873 flat angles C4'-P-C4' energy: -66.288 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -54.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -683.676877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.676877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.676877 (E_RNA) where: Base-Base interactions energy: -427.852 where: short stacking energy: -193.810 Base-Backbone interact. energy: -1.384 local terms energy: -254.440295 where: bonds (distance) C4'-P energy: -52.247 bonds (distance) P-C4' energy: -63.506 flat angles C4'-P-C4' energy: -50.919 flat angles P-C4'-P energy: -41.786 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -621.897126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.897126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.897126 (E_RNA) where: Base-Base interactions energy: -397.062 where: short stacking energy: -188.000 Base-Backbone interact. energy: -1.130 local terms energy: -223.704639 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -59.935 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -553.189611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.189611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.189611 (E_RNA) where: Base-Base interactions energy: -322.108 where: short stacking energy: -155.995 Base-Backbone interact. energy: -1.791 local terms energy: -229.290554 where: bonds (distance) C4'-P energy: -58.183 bonds (distance) P-C4' energy: -65.179 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -23.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -406.450937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.450937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.450937 (E_RNA) where: Base-Base interactions energy: -219.832 where: short stacking energy: -135.791 Base-Backbone interact. energy: -1.267 local terms energy: -185.351983 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -12.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -268.674527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.674527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.674527 (E_RNA) where: Base-Base interactions energy: -95.426 where: short stacking energy: -84.727 Base-Backbone interact. energy: -1.063 local terms energy: -172.185968 where: bonds (distance) C4'-P energy: -57.019 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: 13.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1095.731003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.731003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.731003 (E_RNA) where: Base-Base interactions energy: -742.207 where: short stacking energy: -320.549 Base-Backbone interact. energy: -2.489 local terms energy: -351.035321 where: bonds (distance) C4'-P energy: -65.064 bonds (distance) P-C4' energy: -63.317 flat angles C4'-P-C4' energy: -73.254 flat angles P-C4'-P energy: -46.473 tors. eta vs tors. theta energy: -102.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1038.570435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.570435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.570435 (E_RNA) where: Base-Base interactions energy: -704.642 where: short stacking energy: -293.827 Base-Backbone interact. energy: -1.755 local terms energy: -332.173409 where: bonds (distance) C4'-P energy: -63.826 bonds (distance) P-C4' energy: -57.276 flat angles C4'-P-C4' energy: -67.403 flat angles P-C4'-P energy: -54.432 tors. eta vs tors. theta energy: -89.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1042.310522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.310522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.310522 (E_RNA) where: Base-Base interactions energy: -721.938 where: short stacking energy: -338.501 Base-Backbone interact. energy: -0.798 local terms energy: -319.574638 where: bonds (distance) C4'-P energy: -51.726 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -67.866 flat angles P-C4'-P energy: -42.121 tors. eta vs tors. theta energy: -105.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -922.965291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.965291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.965291 (E_RNA) where: Base-Base interactions energy: -630.922 where: short stacking energy: -276.203 Base-Backbone interact. energy: 0.613 local terms energy: -292.656783 where: bonds (distance) C4'-P energy: -61.044 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -68.187 flat angles P-C4'-P energy: -43.320 tors. eta vs tors. theta energy: -74.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -798.220294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.220294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.220294 (E_RNA) where: Base-Base interactions energy: -511.788 where: short stacking energy: -237.806 Base-Backbone interact. energy: 0.660 local terms energy: -287.092809 where: bonds (distance) C4'-P energy: -61.825 bonds (distance) P-C4' energy: -59.019 flat angles C4'-P-C4' energy: -64.130 flat angles P-C4'-P energy: -41.504 tors. eta vs tors. theta energy: -60.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -744.646257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.646257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.646257 (E_RNA) where: Base-Base interactions energy: -471.078 where: short stacking energy: -204.552 Base-Backbone interact. energy: -0.823 local terms energy: -272.745344 where: bonds (distance) C4'-P energy: -71.534 bonds (distance) P-C4' energy: -59.874 flat angles C4'-P-C4' energy: -66.822 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -592.698011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.698011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.698011 (E_RNA) where: Base-Base interactions energy: -365.721 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.053 local terms energy: -226.923707 where: bonds (distance) C4'-P energy: -60.378 bonds (distance) P-C4' energy: -52.080 flat angles C4'-P-C4' energy: -57.595 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -23.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -583.980553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.980553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.980553 (E_RNA) where: Base-Base interactions energy: -352.949 where: short stacking energy: -168.488 Base-Backbone interact. energy: -1.279 local terms energy: -229.753068 where: bonds (distance) C4'-P energy: -59.005 bonds (distance) P-C4' energy: -55.836 flat angles C4'-P-C4' energy: -55.575 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -411.141882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.141882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.141882 (E_RNA) where: Base-Base interactions energy: -237.907 where: short stacking energy: -121.126 Base-Backbone interact. energy: -0.024 local terms energy: -173.211598 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -16.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -282.335765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.335765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.335765 (E_RNA) where: Base-Base interactions energy: -94.206 where: short stacking energy: -80.724 Base-Backbone interact. energy: -2.217 local terms energy: -185.912730 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -61.708 flat angles C4'-P-C4' energy: -47.928 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: 1.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1081.904805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.904805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.904805 (E_RNA) where: Base-Base interactions energy: -730.095 where: short stacking energy: -329.306 Base-Backbone interact. energy: -0.850 local terms energy: -350.959961 where: bonds (distance) C4'-P energy: -65.523 bonds (distance) P-C4' energy: -59.637 flat angles C4'-P-C4' energy: -79.454 flat angles P-C4'-P energy: -49.026 tors. eta vs tors. theta energy: -97.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1059.775186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.775186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.775186 (E_RNA) where: Base-Base interactions energy: -709.183 where: short stacking energy: -334.658 Base-Backbone interact. energy: -1.441 local terms energy: -349.151250 where: bonds (distance) C4'-P energy: -68.147 bonds (distance) P-C4' energy: -57.232 flat angles C4'-P-C4' energy: -74.247 flat angles P-C4'-P energy: -41.401 tors. eta vs tors. theta energy: -108.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1009.815973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.815973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.815973 (E_RNA) where: Base-Base interactions energy: -687.187 where: short stacking energy: -288.913 Base-Backbone interact. energy: -0.602 local terms energy: -322.026893 where: bonds (distance) C4'-P energy: -65.014 bonds (distance) P-C4' energy: -62.184 flat angles C4'-P-C4' energy: -57.132 flat angles P-C4'-P energy: -49.030 tors. eta vs tors. theta energy: -88.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -927.078884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.078884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.078884 (E_RNA) where: Base-Base interactions energy: -611.059 where: short stacking energy: -270.625 Base-Backbone interact. energy: -0.757 local terms energy: -315.262516 where: bonds (distance) C4'-P energy: -61.756 bonds (distance) P-C4' energy: -54.579 flat angles C4'-P-C4' energy: -73.294 flat angles P-C4'-P energy: -46.014 tors. eta vs tors. theta energy: -79.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -800.050207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.050207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.050207 (E_RNA) where: Base-Base interactions energy: -518.506 where: short stacking energy: -227.435 Base-Backbone interact. energy: 3.246 local terms energy: -284.790500 where: bonds (distance) C4'-P energy: -65.460 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -66.723 flat angles P-C4'-P energy: -42.710 tors. eta vs tors. theta energy: -57.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -719.067002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.067002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.067002 (E_RNA) where: Base-Base interactions energy: -467.651 where: short stacking energy: -211.646 Base-Backbone interact. energy: -2.505 local terms energy: -248.911008 where: bonds (distance) C4'-P energy: -53.568 bonds (distance) P-C4' energy: -59.454 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -54.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -663.789066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.789066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.789066 (E_RNA) where: Base-Base interactions energy: -400.611 where: short stacking energy: -190.417 Base-Backbone interact. energy: -1.098 local terms energy: -262.080022 where: bonds (distance) C4'-P energy: -60.377 bonds (distance) P-C4' energy: -58.271 flat angles C4'-P-C4' energy: -64.031 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -622.975034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.975034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.975034 (E_RNA) where: Base-Base interactions energy: -377.134 where: short stacking energy: -167.155 Base-Backbone interact. energy: -1.227 local terms energy: -244.614101 where: bonds (distance) C4'-P energy: -63.016 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -67.855 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -440.605298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.605298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.605298 (E_RNA) where: Base-Base interactions energy: -232.204 where: short stacking energy: -120.410 Base-Backbone interact. energy: -0.421 local terms energy: -207.980142 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -59.202 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -18.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -269.751417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.751417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.751417 (E_RNA) where: Base-Base interactions energy: -90.445 where: short stacking energy: -79.872 Base-Backbone interact. energy: -0.207 local terms energy: -179.098766 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -58.489 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: 1.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1092.511085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.511085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.511085 (E_RNA) where: Base-Base interactions energy: -742.217 where: short stacking energy: -340.712 Base-Backbone interact. energy: -1.216 local terms energy: -349.077825 where: bonds (distance) C4'-P energy: -68.635 bonds (distance) P-C4' energy: -56.508 flat angles C4'-P-C4' energy: -67.967 flat angles P-C4'-P energy: -45.659 tors. eta vs tors. theta energy: -110.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1068.239262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.239262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.239262 (E_RNA) where: Base-Base interactions energy: -708.376 where: short stacking energy: -319.355 Base-Backbone interact. energy: -2.014 local terms energy: -357.848998 where: bonds (distance) C4'-P energy: -64.392 bonds (distance) P-C4' energy: -66.961 flat angles C4'-P-C4' energy: -76.326 flat angles P-C4'-P energy: -49.637 tors. eta vs tors. theta energy: -100.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1028.122585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.122585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.122585 (E_RNA) where: Base-Base interactions energy: -698.109 where: short stacking energy: -301.810 Base-Backbone interact. energy: -0.943 local terms energy: -329.070433 where: bonds (distance) C4'-P energy: -57.376 bonds (distance) P-C4' energy: -57.076 flat angles C4'-P-C4' energy: -68.834 flat angles P-C4'-P energy: -53.322 tors. eta vs tors. theta energy: -92.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -921.633758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.633758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.633758 (E_RNA) where: Base-Base interactions energy: -620.788 where: short stacking energy: -263.315 Base-Backbone interact. energy: 0.938 local terms energy: -301.783014 where: bonds (distance) C4'-P energy: -58.366 bonds (distance) P-C4' energy: -57.462 flat angles C4'-P-C4' energy: -67.523 flat angles P-C4'-P energy: -44.965 tors. eta vs tors. theta energy: -73.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -775.736970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.736970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.736970 (E_RNA) where: Base-Base interactions energy: -515.234 where: short stacking energy: -234.266 Base-Backbone interact. energy: -0.768 local terms energy: -259.734674 where: bonds (distance) C4'-P energy: -52.697 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -67.493 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -55.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -723.204469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.204469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.204469 (E_RNA) where: Base-Base interactions energy: -446.078 where: short stacking energy: -183.967 Base-Backbone interact. energy: -2.495 local terms energy: -274.630891 where: bonds (distance) C4'-P energy: -60.224 bonds (distance) P-C4' energy: -61.308 flat angles C4'-P-C4' energy: -60.889 flat angles P-C4'-P energy: -47.098 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -641.580978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.580978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.580978 (E_RNA) where: Base-Base interactions energy: -406.037 where: short stacking energy: -200.130 Base-Backbone interact. energy: -0.604 local terms energy: -234.939900 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -56.025 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -556.343505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.343505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.343505 (E_RNA) where: Base-Base interactions energy: -342.275 where: short stacking energy: -164.721 Base-Backbone interact. energy: -0.425 local terms energy: -213.643690 where: bonds (distance) C4'-P energy: -53.206 bonds (distance) P-C4' energy: -54.484 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -29.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -416.585034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.585034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.585034 (E_RNA) where: Base-Base interactions energy: -216.787 where: short stacking energy: -117.152 Base-Backbone interact. energy: 0.027 local terms energy: -199.825610 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -53.191 flat angles C4'-P-C4' energy: -67.731 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -14.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -306.809137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.809137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.809137 (E_RNA) where: Base-Base interactions energy: -110.723 where: short stacking energy: -79.591 Base-Backbone interact. energy: 0.689 local terms energy: -196.775339 where: bonds (distance) C4'-P energy: -62.621 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -60.321 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: 12.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1073.981715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.981715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.981715 (E_RNA) where: Base-Base interactions energy: -705.078 where: short stacking energy: -327.872 Base-Backbone interact. energy: -0.997 local terms energy: -367.906654 where: bonds (distance) C4'-P energy: -66.674 bonds (distance) P-C4' energy: -70.821 flat angles C4'-P-C4' energy: -74.616 flat angles P-C4'-P energy: -53.494 tors. eta vs tors. theta energy: -102.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1032.848252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.848252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.848252 (E_RNA) where: Base-Base interactions energy: -704.800 where: short stacking energy: -307.446 Base-Backbone interact. energy: -0.340 local terms energy: -327.708002 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -61.607 flat angles C4'-P-C4' energy: -76.301 flat angles P-C4'-P energy: -46.691 tors. eta vs tors. theta energy: -89.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1036.384326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.384326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.384326 (E_RNA) where: Base-Base interactions energy: -702.519 where: short stacking energy: -312.290 Base-Backbone interact. energy: -2.867 local terms energy: -330.998563 where: bonds (distance) C4'-P energy: -57.104 bonds (distance) P-C4' energy: -64.431 flat angles C4'-P-C4' energy: -62.620 flat angles P-C4'-P energy: -52.666 tors. eta vs tors. theta energy: -94.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -908.980217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.980217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.980217 (E_RNA) where: Base-Base interactions energy: -602.418 where: short stacking energy: -271.075 Base-Backbone interact. energy: -0.839 local terms energy: -305.723515 where: bonds (distance) C4'-P energy: -58.254 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -75.209 flat angles P-C4'-P energy: -41.380 tors. eta vs tors. theta energy: -78.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -754.816844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.816844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.816844 (E_RNA) where: Base-Base interactions energy: -490.248 where: short stacking energy: -214.068 Base-Backbone interact. energy: -2.078 local terms energy: -262.490759 where: bonds (distance) C4'-P energy: -55.511 bonds (distance) P-C4' energy: -66.598 flat angles C4'-P-C4' energy: -56.591 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -52.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -690.852365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.852365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.852365 (E_RNA) where: Base-Base interactions energy: -450.740 where: short stacking energy: -201.739 Base-Backbone interact. energy: -2.048 local terms energy: -238.064932 where: bonds (distance) C4'-P energy: -54.207 bonds (distance) P-C4' energy: -60.314 flat angles C4'-P-C4' energy: -55.977 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -668.794560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.794560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.794560 (E_RNA) where: Base-Base interactions energy: -424.628 where: short stacking energy: -196.065 Base-Backbone interact. energy: 0.503 local terms energy: -244.669717 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -61.111 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -42.482 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -569.953739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.953739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.953739 (E_RNA) where: Base-Base interactions energy: -353.257 where: short stacking energy: -162.112 Base-Backbone interact. energy: 1.255 local terms energy: -217.951720 where: bonds (distance) C4'-P energy: -55.187 bonds (distance) P-C4' energy: -65.640 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -423.775935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.775935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.775935 (E_RNA) where: Base-Base interactions energy: -257.721 where: short stacking energy: -122.034 Base-Backbone interact. energy: 7.688 local terms energy: -173.743030 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -58.542 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -6.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -280.728552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.728552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.728552 (E_RNA) where: Base-Base interactions energy: -92.925 where: short stacking energy: -72.976 Base-Backbone interact. energy: 1.706 local terms energy: -189.508733 where: bonds (distance) C4'-P energy: -50.942 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: 1.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1080.568043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.568043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.568043 (E_RNA) where: Base-Base interactions energy: -727.446 where: short stacking energy: -335.140 Base-Backbone interact. energy: -0.716 local terms energy: -352.405479 where: bonds (distance) C4'-P energy: -66.281 bonds (distance) P-C4' energy: -71.557 flat angles C4'-P-C4' energy: -69.820 flat angles P-C4'-P energy: -45.740 tors. eta vs tors. theta energy: -99.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1058.237897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.237897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.237897 (E_RNA) where: Base-Base interactions energy: -718.185 where: short stacking energy: -301.696 Base-Backbone interact. energy: -1.317 local terms energy: -338.735288 where: bonds (distance) C4'-P energy: -62.176 bonds (distance) P-C4' energy: -63.063 flat angles C4'-P-C4' energy: -72.445 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -97.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1035.111539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.111539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.111539 (E_RNA) where: Base-Base interactions energy: -697.906 where: short stacking energy: -311.311 Base-Backbone interact. energy: 1.965 local terms energy: -339.170078 where: bonds (distance) C4'-P energy: -59.619 bonds (distance) P-C4' energy: -63.746 flat angles C4'-P-C4' energy: -74.410 flat angles P-C4'-P energy: -48.157 tors. eta vs tors. theta energy: -93.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -894.568389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.568389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.568389 (E_RNA) where: Base-Base interactions energy: -602.296 where: short stacking energy: -272.497 Base-Backbone interact. energy: -0.755 local terms energy: -291.517655 where: bonds (distance) C4'-P energy: -53.718 bonds (distance) P-C4' energy: -53.642 flat angles C4'-P-C4' energy: -70.883 flat angles P-C4'-P energy: -42.143 tors. eta vs tors. theta energy: -71.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -733.478602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.478602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.478602 (E_RNA) where: Base-Base interactions energy: -467.635 where: short stacking energy: -219.697 Base-Backbone interact. energy: -0.822 local terms energy: -265.021567 where: bonds (distance) C4'-P energy: -59.187 bonds (distance) P-C4' energy: -55.149 flat angles C4'-P-C4' energy: -60.060 flat angles P-C4'-P energy: -43.733 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -774.000256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.000256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.000256 (E_RNA) where: Base-Base interactions energy: -504.732 where: short stacking energy: -212.730 Base-Backbone interact. energy: -1.553 local terms energy: -267.714714 where: bonds (distance) C4'-P energy: -49.167 bonds (distance) P-C4' energy: -56.750 flat angles C4'-P-C4' energy: -56.701 flat angles P-C4'-P energy: -52.497 tors. eta vs tors. theta energy: -52.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -698.955183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.955183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.955183 (E_RNA) where: Base-Base interactions energy: -448.297 where: short stacking energy: -218.761 Base-Backbone interact. energy: -1.353 local terms energy: -249.304616 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -54.512 flat angles C4'-P-C4' energy: -66.217 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -52.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -594.522682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.522682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.522682 (E_RNA) where: Base-Base interactions energy: -353.949 where: short stacking energy: -180.242 Base-Backbone interact. energy: -1.014 local terms energy: -239.559431 where: bonds (distance) C4'-P energy: -53.378 bonds (distance) P-C4' energy: -47.854 flat angles C4'-P-C4' energy: -57.209 flat angles P-C4'-P energy: -42.840 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -306.287779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.287779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.287779 (E_RNA) where: Base-Base interactions energy: -111.437 where: short stacking energy: -64.477 Base-Backbone interact. energy: -0.859 local terms energy: -193.991864 where: bonds (distance) C4'-P energy: -51.667 bonds (distance) P-C4' energy: -63.955 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: 4.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -402.074153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.074153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.074153 (E_RNA) where: Base-Base interactions energy: -206.077 where: short stacking energy: -98.747 Base-Backbone interact. energy: -1.516 local terms energy: -194.481355 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -60.146 flat angles C4'-P-C4' energy: -56.610 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -4.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1083.231600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.231600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.231600 (E_RNA) where: Base-Base interactions energy: -721.933 where: short stacking energy: -332.122 Base-Backbone interact. energy: -1.484 local terms energy: -359.814165 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -68.924 flat angles C4'-P-C4' energy: -78.092 flat angles P-C4'-P energy: -55.770 tors. eta vs tors. theta energy: -103.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1066.035726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.035726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.035726 (E_RNA) where: Base-Base interactions energy: -728.587 where: short stacking energy: -316.874 Base-Backbone interact. energy: -1.395 local terms energy: -336.054105 where: bonds (distance) C4'-P energy: -59.970 bonds (distance) P-C4' energy: -58.866 flat angles C4'-P-C4' energy: -74.394 flat angles P-C4'-P energy: -50.390 tors. eta vs tors. theta energy: -92.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1032.845359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.845359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.845359 (E_RNA) where: Base-Base interactions energy: -711.782 where: short stacking energy: -297.119 Base-Backbone interact. energy: -0.400 local terms energy: -320.663089 where: bonds (distance) C4'-P energy: -62.131 bonds (distance) P-C4' energy: -56.578 flat angles C4'-P-C4' energy: -71.956 flat angles P-C4'-P energy: -44.828 tors. eta vs tors. theta energy: -85.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -889.908014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.908014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.908014 (E_RNA) where: Base-Base interactions energy: -601.969 where: short stacking energy: -253.811 Base-Backbone interact. energy: 3.055 local terms energy: -290.994899 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -66.708 flat angles C4'-P-C4' energy: -69.054 flat angles P-C4'-P energy: -48.958 tors. eta vs tors. theta energy: -62.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -758.985885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.985885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.985885 (E_RNA) where: Base-Base interactions energy: -481.016 where: short stacking energy: -218.127 Base-Backbone interact. energy: -1.313 local terms energy: -276.656600 where: bonds (distance) C4'-P energy: -63.655 bonds (distance) P-C4' energy: -64.043 flat angles C4'-P-C4' energy: -59.483 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -55.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -767.031602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.031602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.031602 (E_RNA) where: Base-Base interactions energy: -485.109 where: short stacking energy: -215.014 Base-Backbone interact. energy: 0.100 local terms energy: -282.022560 where: bonds (distance) C4'-P energy: -56.520 bonds (distance) P-C4' energy: -57.763 flat angles C4'-P-C4' energy: -66.797 flat angles P-C4'-P energy: -46.783 tors. eta vs tors. theta energy: -54.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -659.918686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.918686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.918686 (E_RNA) where: Base-Base interactions energy: -407.271 where: short stacking energy: -193.515 Base-Backbone interact. energy: -1.470 local terms energy: -251.177521 where: bonds (distance) C4'-P energy: -50.526 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -56.638 flat angles P-C4'-P energy: -43.028 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -615.543168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.543168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.543168 (E_RNA) where: Base-Base interactions energy: -404.197 where: short stacking energy: -187.677 Base-Backbone interact. energy: 0.339 local terms energy: -211.684325 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -60.925 flat angles C4'-P-C4' energy: -47.486 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -28.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -288.911422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.911422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.911422 (E_RNA) where: Base-Base interactions energy: -112.113 where: short stacking energy: -89.835 Base-Backbone interact. energy: -0.781 local terms energy: -176.017049 where: bonds (distance) C4'-P energy: -54.726 bonds (distance) P-C4' energy: -57.168 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: 3.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -423.727640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.727640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.727640 (E_RNA) where: Base-Base interactions energy: -219.261 where: short stacking energy: -127.319 Base-Backbone interact. energy: -0.386 local terms energy: -204.080122 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -10.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1091.365594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.365594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.365594 (E_RNA) where: Base-Base interactions energy: -733.966 where: short stacking energy: -340.247 Base-Backbone interact. energy: -1.585 local terms energy: -355.815107 where: bonds (distance) C4'-P energy: -63.040 bonds (distance) P-C4' energy: -60.687 flat angles C4'-P-C4' energy: -76.040 flat angles P-C4'-P energy: -49.980 tors. eta vs tors. theta energy: -106.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1072.529025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.529025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.529025 (E_RNA) where: Base-Base interactions energy: -733.447 where: short stacking energy: -317.173 Base-Backbone interact. energy: -1.601 local terms energy: -337.481056 where: bonds (distance) C4'-P energy: -60.099 bonds (distance) P-C4' energy: -64.718 flat angles C4'-P-C4' energy: -70.256 flat angles P-C4'-P energy: -47.357 tors. eta vs tors. theta energy: -95.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1033.259922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.259922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.259922 (E_RNA) where: Base-Base interactions energy: -707.211 where: short stacking energy: -287.566 Base-Backbone interact. energy: 0.279 local terms energy: -326.327942 where: bonds (distance) C4'-P energy: -67.376 bonds (distance) P-C4' energy: -63.479 flat angles C4'-P-C4' energy: -68.410 flat angles P-C4'-P energy: -43.887 tors. eta vs tors. theta energy: -83.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -891.144650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.144650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.144650 (E_RNA) where: Base-Base interactions energy: -586.805 where: short stacking energy: -261.383 Base-Backbone interact. energy: -0.779 local terms energy: -303.561065 where: bonds (distance) C4'-P energy: -62.923 bonds (distance) P-C4' energy: -62.445 flat angles C4'-P-C4' energy: -63.053 flat angles P-C4'-P energy: -43.213 tors. eta vs tors. theta energy: -71.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -803.774543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.774543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.774543 (E_RNA) where: Base-Base interactions energy: -523.958 where: short stacking energy: -240.998 Base-Backbone interact. energy: -0.708 local terms energy: -279.108596 where: bonds (distance) C4'-P energy: -57.857 bonds (distance) P-C4' energy: -65.024 flat angles C4'-P-C4' energy: -56.929 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -62.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -740.259177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.259177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.259177 (E_RNA) where: Base-Base interactions energy: -477.698 where: short stacking energy: -208.607 Base-Backbone interact. energy: 1.813 local terms energy: -264.373453 where: bonds (distance) C4'-P energy: -50.017 bonds (distance) P-C4' energy: -57.107 flat angles C4'-P-C4' energy: -65.270 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -625.858767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.858767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.858767 (E_RNA) where: Base-Base interactions energy: -386.013 where: short stacking energy: -185.795 Base-Backbone interact. energy: -0.654 local terms energy: -239.190960 where: bonds (distance) C4'-P energy: -70.045 bonds (distance) P-C4' energy: -60.852 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -678.663330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.663330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.663330 (E_RNA) where: Base-Base interactions energy: -441.313 where: short stacking energy: -192.476 Base-Backbone interact. energy: 0.653 local terms energy: -238.003172 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -52.609 flat angles C4'-P-C4' energy: -61.584 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -416.075494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.075494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.075494 (E_RNA) where: Base-Base interactions energy: -214.033 where: short stacking energy: -134.150 Base-Backbone interact. energy: 1.883 local terms energy: -203.924771 where: bonds (distance) C4'-P energy: -56.532 bonds (distance) P-C4' energy: -66.394 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -15.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -294.714774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.714774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.714774 (E_RNA) where: Base-Base interactions energy: -117.008 where: short stacking energy: -83.474 Base-Backbone interact. energy: 2.615 local terms energy: -180.322315 where: bonds (distance) C4'-P energy: -60.589 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -8.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1095.353905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.353905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.353905 (E_RNA) where: Base-Base interactions energy: -740.685 where: short stacking energy: -327.462 Base-Backbone interact. energy: -2.718 local terms energy: -351.950920 where: bonds (distance) C4'-P energy: -59.839 bonds (distance) P-C4' energy: -69.925 flat angles C4'-P-C4' energy: -74.643 flat angles P-C4'-P energy: -42.702 tors. eta vs tors. theta energy: -104.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1074.712202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.712202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.712202 (E_RNA) where: Base-Base interactions energy: -728.763 where: short stacking energy: -304.700 Base-Backbone interact. energy: -2.358 local terms energy: -343.590682 where: bonds (distance) C4'-P energy: -73.958 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -71.094 flat angles P-C4'-P energy: -41.780 tors. eta vs tors. theta energy: -95.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1045.283447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.283447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.283447 (E_RNA) where: Base-Base interactions energy: -718.565 where: short stacking energy: -304.512 Base-Backbone interact. energy: -0.023 local terms energy: -326.695345 where: bonds (distance) C4'-P energy: -58.343 bonds (distance) P-C4' energy: -63.385 flat angles C4'-P-C4' energy: -66.002 flat angles P-C4'-P energy: -46.138 tors. eta vs tors. theta energy: -92.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -822.569301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.569301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.569301 (E_RNA) where: Base-Base interactions energy: -543.594 where: short stacking energy: -233.429 Base-Backbone interact. energy: 0.065 local terms energy: -279.040640 where: bonds (distance) C4'-P energy: -57.193 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -66.220 flat angles P-C4'-P energy: -46.765 tors. eta vs tors. theta energy: -58.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -842.421792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.421792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.421792 (E_RNA) where: Base-Base interactions energy: -557.857 where: short stacking energy: -223.639 Base-Backbone interact. energy: 0.285 local terms energy: -284.849237 where: bonds (distance) C4'-P energy: -55.863 bonds (distance) P-C4' energy: -55.574 flat angles C4'-P-C4' energy: -63.632 flat angles P-C4'-P energy: -41.382 tors. eta vs tors. theta energy: -68.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -710.722320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.722320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.722320 (E_RNA) where: Base-Base interactions energy: -448.341 where: short stacking energy: -224.092 Base-Backbone interact. energy: -0.249 local terms energy: -262.132170 where: bonds (distance) C4'-P energy: -52.921 bonds (distance) P-C4' energy: -60.497 flat angles C4'-P-C4' energy: -57.540 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -56.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -615.298110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.298110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.298110 (E_RNA) where: Base-Base interactions energy: -361.596 where: short stacking energy: -185.548 Base-Backbone interact. energy: -1.115 local terms energy: -252.587334 where: bonds (distance) C4'-P energy: -60.065 bonds (distance) P-C4' energy: -63.210 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -649.149644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.149644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.149644 (E_RNA) where: Base-Base interactions energy: -403.705 where: short stacking energy: -173.213 Base-Backbone interact. energy: -1.692 local terms energy: -243.752318 where: bonds (distance) C4'-P energy: -54.407 bonds (distance) P-C4' energy: -58.119 flat angles C4'-P-C4' energy: -62.046 flat angles P-C4'-P energy: -44.509 tors. eta vs tors. theta energy: -24.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -440.204113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.204113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.204113 (E_RNA) where: Base-Base interactions energy: -233.159 where: short stacking energy: -139.144 Base-Backbone interact. energy: -0.185 local terms energy: -206.860420 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -22.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -294.810221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.810221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.810221 (E_RNA) where: Base-Base interactions energy: -90.296 where: short stacking energy: -88.316 Base-Backbone interact. energy: 0.550 local terms energy: -205.064189 where: bonds (distance) C4'-P energy: -57.986 bonds (distance) P-C4' energy: -56.263 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -9.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1084.768927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.768927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.768927 (E_RNA) where: Base-Base interactions energy: -746.759 where: short stacking energy: -329.269 Base-Backbone interact. energy: -1.191 local terms energy: -336.819300 where: bonds (distance) C4'-P energy: -57.377 bonds (distance) P-C4' energy: -66.954 flat angles C4'-P-C4' energy: -69.940 flat angles P-C4'-P energy: -43.371 tors. eta vs tors. theta energy: -99.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1071.789788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.789788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.789788 (E_RNA) where: Base-Base interactions energy: -736.959 where: short stacking energy: -304.936 Base-Backbone interact. energy: -1.545 local terms energy: -333.285244 where: bonds (distance) C4'-P energy: -63.050 bonds (distance) P-C4' energy: -58.721 flat angles C4'-P-C4' energy: -66.439 flat angles P-C4'-P energy: -47.627 tors. eta vs tors. theta energy: -97.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1033.674958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.674958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.674958 (E_RNA) where: Base-Base interactions energy: -704.576 where: short stacking energy: -293.716 Base-Backbone interact. energy: -0.579 local terms energy: -328.519972 where: bonds (distance) C4'-P energy: -70.019 bonds (distance) P-C4' energy: -62.016 flat angles C4'-P-C4' energy: -64.948 flat angles P-C4'-P energy: -43.691 tors. eta vs tors. theta energy: -87.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -869.773714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.773714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.773714 (E_RNA) where: Base-Base interactions energy: -565.542 where: short stacking energy: -245.003 Base-Backbone interact. energy: 1.086 local terms energy: -305.317732 where: bonds (distance) C4'-P energy: -57.446 bonds (distance) P-C4' energy: -55.908 flat angles C4'-P-C4' energy: -64.968 flat angles P-C4'-P energy: -48.675 tors. eta vs tors. theta energy: -78.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -821.273603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.273603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.273603 (E_RNA) where: Base-Base interactions energy: -528.453 where: short stacking energy: -242.762 Base-Backbone interact. energy: -2.463 local terms energy: -290.357436 where: bonds (distance) C4'-P energy: -56.285 bonds (distance) P-C4' energy: -60.761 flat angles C4'-P-C4' energy: -66.116 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -68.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -677.462112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.462112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.462112 (E_RNA) where: Base-Base interactions energy: -437.566 where: short stacking energy: -199.990 Base-Backbone interact. energy: -2.013 local terms energy: -237.884031 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -67.427 flat angles C4'-P-C4' energy: -52.275 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -639.565922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.565922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.565922 (E_RNA) where: Base-Base interactions energy: -404.503 where: short stacking energy: -204.214 Base-Backbone interact. energy: -0.462 local terms energy: -234.601157 where: bonds (distance) C4'-P energy: -49.698 bonds (distance) P-C4' energy: -56.844 flat angles C4'-P-C4' energy: -54.808 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -618.993946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.993946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.993946 (E_RNA) where: Base-Base interactions energy: -364.156 where: short stacking energy: -180.042 Base-Backbone interact. energy: 1.517 local terms energy: -256.354877 where: bonds (distance) C4'-P energy: -63.427 bonds (distance) P-C4' energy: -57.821 flat angles C4'-P-C4' energy: -58.551 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -418.660567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.660567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.660567 (E_RNA) where: Base-Base interactions energy: -226.426 where: short stacking energy: -111.454 Base-Backbone interact. energy: 1.010 local terms energy: -193.244010 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -55.586 flat angles C4'-P-C4' energy: -57.415 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -1.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -271.501069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.501069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.501069 (E_RNA) where: Base-Base interactions energy: -102.543 where: short stacking energy: -70.534 Base-Backbone interact. energy: 4.969 local terms energy: -173.927259 where: bonds (distance) C4'-P energy: -52.084 bonds (distance) P-C4' energy: -63.834 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: 12.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1090.708414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.708414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.708414 (E_RNA) where: Base-Base interactions energy: -722.846 where: short stacking energy: -332.295 Base-Backbone interact. energy: -0.691 local terms energy: -367.171602 where: bonds (distance) C4'-P energy: -63.143 bonds (distance) P-C4' energy: -66.399 flat angles C4'-P-C4' energy: -74.595 flat angles P-C4'-P energy: -56.948 tors. eta vs tors. theta energy: -106.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1070.389117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.389117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.389117 (E_RNA) where: Base-Base interactions energy: -736.208 where: short stacking energy: -307.622 Base-Backbone interact. energy: 1.219 local terms energy: -335.400056 where: bonds (distance) C4'-P energy: -58.949 bonds (distance) P-C4' energy: -66.656 flat angles C4'-P-C4' energy: -65.350 flat angles P-C4'-P energy: -51.860 tors. eta vs tors. theta energy: -92.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1028.949082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.949082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.949082 (E_RNA) where: Base-Base interactions energy: -701.911 where: short stacking energy: -286.193 Base-Backbone interact. energy: -0.721 local terms energy: -326.316729 where: bonds (distance) C4'-P energy: -65.308 bonds (distance) P-C4' energy: -68.588 flat angles C4'-P-C4' energy: -58.242 flat angles P-C4'-P energy: -40.600 tors. eta vs tors. theta energy: -93.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -879.359513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.359513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.359513 (E_RNA) where: Base-Base interactions energy: -579.561 where: short stacking energy: -259.205 Base-Backbone interact. energy: -0.422 local terms energy: -299.375980 where: bonds (distance) C4'-P energy: -59.182 bonds (distance) P-C4' energy: -61.783 flat angles C4'-P-C4' energy: -68.288 flat angles P-C4'-P energy: -38.781 tors. eta vs tors. theta energy: -71.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -847.975921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.975921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.975921 (E_RNA) where: Base-Base interactions energy: -557.636 where: short stacking energy: -263.936 Base-Backbone interact. energy: -1.245 local terms energy: -289.095164 where: bonds (distance) C4'-P energy: -57.765 bonds (distance) P-C4' energy: -69.144 flat angles C4'-P-C4' energy: -66.132 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -65.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -705.211205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.211205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.211205 (E_RNA) where: Base-Base interactions energy: -433.363 where: short stacking energy: -205.315 Base-Backbone interact. energy: -0.065 local terms energy: -271.783173 where: bonds (distance) C4'-P energy: -57.733 bonds (distance) P-C4' energy: -63.558 flat angles C4'-P-C4' energy: -58.011 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -56.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -657.279832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.279832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.279832 (E_RNA) where: Base-Base interactions energy: -426.631 where: short stacking energy: -206.469 Base-Backbone interact. energy: 0.611 local terms energy: -231.259692 where: bonds (distance) C4'-P energy: -48.235 bonds (distance) P-C4' energy: -67.125 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -633.809318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.809318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.809318 (E_RNA) where: Base-Base interactions energy: -400.466 where: short stacking energy: -195.647 Base-Backbone interact. energy: -0.083 local terms energy: -233.260744 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -59.475 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -445.694745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.694745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.694745 (E_RNA) where: Base-Base interactions energy: -237.140 where: short stacking energy: -136.104 Base-Backbone interact. energy: 1.366 local terms energy: -209.921472 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -22.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -307.315617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.315617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.315617 (E_RNA) where: Base-Base interactions energy: -137.800 where: short stacking energy: -89.438 Base-Backbone interact. energy: 0.263 local terms energy: -169.778338 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -59.221 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: 8.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1096.799701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.799701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.799701 (E_RNA) where: Base-Base interactions energy: -736.365 where: short stacking energy: -326.321 Base-Backbone interact. energy: -1.055 local terms energy: -359.379666 where: bonds (distance) C4'-P energy: -66.686 bonds (distance) P-C4' energy: -66.750 flat angles C4'-P-C4' energy: -74.382 flat angles P-C4'-P energy: -47.380 tors. eta vs tors. theta energy: -104.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1062.803344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.803344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.803344 (E_RNA) where: Base-Base interactions energy: -727.917 where: short stacking energy: -303.388 Base-Backbone interact. energy: -3.036 local terms energy: -331.850510 where: bonds (distance) C4'-P energy: -64.090 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -74.953 flat angles P-C4'-P energy: -43.145 tors. eta vs tors. theta energy: -91.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1009.729072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.729072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.729072 (E_RNA) where: Base-Base interactions energy: -700.768 where: short stacking energy: -294.925 Base-Backbone interact. energy: -0.287 local terms energy: -308.674130 where: bonds (distance) C4'-P energy: -60.564 bonds (distance) P-C4' energy: -59.543 flat angles C4'-P-C4' energy: -60.424 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -95.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -850.172072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.172072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.172072 (E_RNA) where: Base-Base interactions energy: -539.592 where: short stacking energy: -242.714 Base-Backbone interact. energy: -1.414 local terms energy: -309.165785 where: bonds (distance) C4'-P energy: -61.013 bonds (distance) P-C4' energy: -64.889 flat angles C4'-P-C4' energy: -69.626 flat angles P-C4'-P energy: -46.239 tors. eta vs tors. theta energy: -67.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -851.690273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.690273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.690273 (E_RNA) where: Base-Base interactions energy: -551.646 where: short stacking energy: -251.211 Base-Backbone interact. energy: -0.632 local terms energy: -299.412613 where: bonds (distance) C4'-P energy: -62.472 bonds (distance) P-C4' energy: -54.267 flat angles C4'-P-C4' energy: -65.543 flat angles P-C4'-P energy: -45.276 tors. eta vs tors. theta energy: -71.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -738.496436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.496436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.496436 (E_RNA) where: Base-Base interactions energy: -448.557 where: short stacking energy: -203.874 Base-Backbone interact. energy: -0.124 local terms energy: -289.815310 where: bonds (distance) C4'-P energy: -57.028 bonds (distance) P-C4' energy: -61.384 flat angles C4'-P-C4' energy: -59.512 flat angles P-C4'-P energy: -48.114 tors. eta vs tors. theta energy: -63.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -625.790376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.790376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.790376 (E_RNA) where: Base-Base interactions energy: -369.729 where: short stacking energy: -170.340 Base-Backbone interact. energy: -2.409 local terms energy: -253.652904 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -59.832 flat angles C4'-P-C4' energy: -65.256 flat angles P-C4'-P energy: -40.594 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -625.388844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.388844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.388844 (E_RNA) where: Base-Base interactions energy: -387.313 where: short stacking energy: -181.695 Base-Backbone interact. energy: -0.461 local terms energy: -237.614830 where: bonds (distance) C4'-P energy: -52.574 bonds (distance) P-C4' energy: -66.279 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -427.834051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.834051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.834051 (E_RNA) where: Base-Base interactions energy: -229.007 where: short stacking energy: -128.934 Base-Backbone interact. energy: -1.546 local terms energy: -197.281219 where: bonds (distance) C4'-P energy: -55.262 bonds (distance) P-C4' energy: -57.019 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -4.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -376.621241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.621241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.621241 (E_RNA) where: Base-Base interactions energy: -167.911 where: short stacking energy: -94.474 Base-Backbone interact. energy: -1.160 local terms energy: -207.550364 where: bonds (distance) C4'-P energy: -61.427 bonds (distance) P-C4' energy: -63.993 flat angles C4'-P-C4' energy: -57.210 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: 3.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1092.210726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.210726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.210726 (E_RNA) where: Base-Base interactions energy: -728.889 where: short stacking energy: -331.933 Base-Backbone interact. energy: -0.562 local terms energy: -362.759557 where: bonds (distance) C4'-P energy: -65.838 bonds (distance) P-C4' energy: -65.628 flat angles C4'-P-C4' energy: -76.100 flat angles P-C4'-P energy: -48.563 tors. eta vs tors. theta energy: -106.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1075.744591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.744591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.744591 (E_RNA) where: Base-Base interactions energy: -750.144 where: short stacking energy: -314.704 Base-Backbone interact. energy: 3.527 local terms energy: -329.127586 where: bonds (distance) C4'-P energy: -65.202 bonds (distance) P-C4' energy: -57.133 flat angles C4'-P-C4' energy: -76.643 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -90.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1016.345429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.345429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.345429 (E_RNA) where: Base-Base interactions energy: -694.682 where: short stacking energy: -300.379 Base-Backbone interact. energy: -0.779 local terms energy: -320.884386 where: bonds (distance) C4'-P energy: -62.072 bonds (distance) P-C4' energy: -68.095 flat angles C4'-P-C4' energy: -60.605 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -90.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -839.370650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.370650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.370650 (E_RNA) where: Base-Base interactions energy: -536.624 where: short stacking energy: -249.095 Base-Backbone interact. energy: -1.686 local terms energy: -301.060690 where: bonds (distance) C4'-P energy: -64.048 bonds (distance) P-C4' energy: -67.359 flat angles C4'-P-C4' energy: -58.808 flat angles P-C4'-P energy: -42.010 tors. eta vs tors. theta energy: -68.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -824.832396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.832396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.832396 (E_RNA) where: Base-Base interactions energy: -547.586 where: short stacking energy: -237.699 Base-Backbone interact. energy: -0.665 local terms energy: -276.581267 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -64.257 flat angles C4'-P-C4' energy: -68.644 flat angles P-C4'-P energy: -39.713 tors. eta vs tors. theta energy: -52.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -755.749177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.749177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.749177 (E_RNA) where: Base-Base interactions energy: -492.958 where: short stacking energy: -210.267 Base-Backbone interact. energy: 0.633 local terms energy: -263.424058 where: bonds (distance) C4'-P energy: -72.271 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -57.619 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -626.865272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.865272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.865272 (E_RNA) where: Base-Base interactions energy: -364.773 where: short stacking energy: -184.668 Base-Backbone interact. energy: -2.415 local terms energy: -259.677102 where: bonds (distance) C4'-P energy: -62.997 bonds (distance) P-C4' energy: -53.876 flat angles C4'-P-C4' energy: -69.646 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -685.589068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.589068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.589068 (E_RNA) where: Base-Base interactions energy: -440.716 where: short stacking energy: -199.328 Base-Backbone interact. energy: 1.344 local terms energy: -246.216857 where: bonds (distance) C4'-P energy: -53.545 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -59.195 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -57.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -452.465697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.465697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.465697 (E_RNA) where: Base-Base interactions energy: -233.990 where: short stacking energy: -135.772 Base-Backbone interact. energy: -0.839 local terms energy: -217.637001 where: bonds (distance) C4'-P energy: -51.821 bonds (distance) P-C4' energy: -56.575 flat angles C4'-P-C4' energy: -57.146 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -17.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -324.209529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.209529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.209529 (E_RNA) where: Base-Base interactions energy: -154.074 where: short stacking energy: -83.796 Base-Backbone interact. energy: 1.777 local terms energy: -171.912970 where: bonds (distance) C4'-P energy: -55.301 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -57.395 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -1.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1107.016893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.016893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.016893 (E_RNA) where: Base-Base interactions energy: -752.086 where: short stacking energy: -348.840 Base-Backbone interact. energy: -0.286 local terms energy: -354.644805 where: bonds (distance) C4'-P energy: -63.188 bonds (distance) P-C4' energy: -61.414 flat angles C4'-P-C4' energy: -73.528 flat angles P-C4'-P energy: -51.269 tors. eta vs tors. theta energy: -105.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1073.689975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.689975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.689975 (E_RNA) where: Base-Base interactions energy: -732.097 where: short stacking energy: -309.192 Base-Backbone interact. energy: 0.099 local terms energy: -341.692186 where: bonds (distance) C4'-P energy: -69.183 bonds (distance) P-C4' energy: -60.236 flat angles C4'-P-C4' energy: -72.220 flat angles P-C4'-P energy: -53.730 tors. eta vs tors. theta energy: -86.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1023.861504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.861504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.861504 (E_RNA) where: Base-Base interactions energy: -693.596 where: short stacking energy: -292.684 Base-Backbone interact. energy: -0.561 local terms energy: -329.704526 where: bonds (distance) C4'-P energy: -63.690 bonds (distance) P-C4' energy: -65.069 flat angles C4'-P-C4' energy: -62.960 flat angles P-C4'-P energy: -48.851 tors. eta vs tors. theta energy: -89.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -841.146860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.146860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.146860 (E_RNA) where: Base-Base interactions energy: -545.555 where: short stacking energy: -247.598 Base-Backbone interact. energy: -0.883 local terms energy: -294.708753 where: bonds (distance) C4'-P energy: -65.155 bonds (distance) P-C4' energy: -59.702 flat angles C4'-P-C4' energy: -67.633 flat angles P-C4'-P energy: -39.920 tors. eta vs tors. theta energy: -62.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -814.095135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.095135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.095135 (E_RNA) where: Base-Base interactions energy: -528.374 where: short stacking energy: -229.785 Base-Backbone interact. energy: -0.817 local terms energy: -284.904790 where: bonds (distance) C4'-P energy: -62.984 bonds (distance) P-C4' energy: -56.112 flat angles C4'-P-C4' energy: -66.321 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -59.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -797.117331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.117331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.117331 (E_RNA) where: Base-Base interactions energy: -524.196 where: short stacking energy: -246.926 Base-Backbone interact. energy: 4.915 local terms energy: -277.836216 where: bonds (distance) C4'-P energy: -52.924 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -63.087 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -67.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -714.520206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.520206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.520206 (E_RNA) where: Base-Base interactions energy: -469.489 where: short stacking energy: -203.793 Base-Backbone interact. energy: -1.243 local terms energy: -243.788054 where: bonds (distance) C4'-P energy: -54.366 bonds (distance) P-C4' energy: -53.092 flat angles C4'-P-C4' energy: -56.063 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -568.859235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.859235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.859235 (E_RNA) where: Base-Base interactions energy: -347.548 where: short stacking energy: -154.943 Base-Backbone interact. energy: -0.367 local terms energy: -220.944075 where: bonds (distance) C4'-P energy: -51.797 bonds (distance) P-C4' energy: -57.214 flat angles C4'-P-C4' energy: -55.952 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -356.232036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.232036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.232036 (E_RNA) where: Base-Base interactions energy: -157.598 where: short stacking energy: -104.249 Base-Backbone interact. energy: 2.531 local terms energy: -201.165447 where: bonds (distance) C4'-P energy: -54.599 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -63.556 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -3.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -406.267368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.267368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.267368 (E_RNA) where: Base-Base interactions energy: -224.921 where: short stacking energy: -134.124 Base-Backbone interact. energy: 1.971 local terms energy: -183.317071 where: bonds (distance) C4'-P energy: -52.019 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -12.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1080.540745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.540745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.540745 (E_RNA) where: Base-Base interactions energy: -731.826 where: short stacking energy: -322.350 Base-Backbone interact. energy: -1.056 local terms energy: -347.658390 where: bonds (distance) C4'-P energy: -59.793 bonds (distance) P-C4' energy: -57.336 flat angles C4'-P-C4' energy: -75.059 flat angles P-C4'-P energy: -51.847 tors. eta vs tors. theta energy: -103.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1076.459924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.459924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.459924 (E_RNA) where: Base-Base interactions energy: -737.495 where: short stacking energy: -318.176 Base-Backbone interact. energy: -2.358 local terms energy: -336.606378 where: bonds (distance) C4'-P energy: -54.199 bonds (distance) P-C4' energy: -68.412 flat angles C4'-P-C4' energy: -73.114 flat angles P-C4'-P energy: -50.943 tors. eta vs tors. theta energy: -89.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1023.954745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.954745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.954745 (E_RNA) where: Base-Base interactions energy: -705.251 where: short stacking energy: -300.072 Base-Backbone interact. energy: -0.999 local terms energy: -317.705142 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -59.005 flat angles C4'-P-C4' energy: -67.546 flat angles P-C4'-P energy: -44.517 tors. eta vs tors. theta energy: -92.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -861.231111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.231111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.231111 (E_RNA) where: Base-Base interactions energy: -577.742 where: short stacking energy: -234.046 Base-Backbone interact. energy: -2.422 local terms energy: -281.066999 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -59.100 flat angles C4'-P-C4' energy: -69.002 flat angles P-C4'-P energy: -43.713 tors. eta vs tors. theta energy: -63.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -848.052054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.052054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.052054 (E_RNA) where: Base-Base interactions energy: -566.826 where: short stacking energy: -254.530 Base-Backbone interact. energy: -0.430 local terms energy: -280.796500 where: bonds (distance) C4'-P energy: -55.163 bonds (distance) P-C4' energy: -57.172 flat angles C4'-P-C4' energy: -60.072 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -70.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -780.541730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.541730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.541730 (E_RNA) where: Base-Base interactions energy: -493.985 where: short stacking energy: -232.523 Base-Backbone interact. energy: 0.373 local terms energy: -286.929841 where: bonds (distance) C4'-P energy: -55.522 bonds (distance) P-C4' energy: -60.565 flat angles C4'-P-C4' energy: -68.971 flat angles P-C4'-P energy: -41.812 tors. eta vs tors. theta energy: -60.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -715.693360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.693360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.693360 (E_RNA) where: Base-Base interactions energy: -464.031 where: short stacking energy: -207.073 Base-Backbone interact. energy: 1.164 local terms energy: -252.826589 where: bonds (distance) C4'-P energy: -49.358 bonds (distance) P-C4' energy: -59.529 flat angles C4'-P-C4' energy: -55.188 flat angles P-C4'-P energy: -40.539 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -564.074093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.074093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.074093 (E_RNA) where: Base-Base interactions energy: -345.574 where: short stacking energy: -164.481 Base-Backbone interact. energy: 0.256 local terms energy: -218.755660 where: bonds (distance) C4'-P energy: -55.747 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -359.887250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.887250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.887250 (E_RNA) where: Base-Base interactions energy: -151.649 where: short stacking energy: -108.305 Base-Backbone interact. energy: -1.224 local terms energy: -207.014835 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -366.715029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.715029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.715029 (E_RNA) where: Base-Base interactions energy: -196.175 where: short stacking energy: -111.850 Base-Backbone interact. energy: -2.194 local terms energy: -168.346078 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -59.401 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -5.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1105.649094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.649094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.649094 (E_RNA) where: Base-Base interactions energy: -759.202 where: short stacking energy: -315.563 Base-Backbone interact. energy: -2.216 local terms energy: -344.230968 where: bonds (distance) C4'-P energy: -62.064 bonds (distance) P-C4' energy: -61.066 flat angles C4'-P-C4' energy: -73.845 flat angles P-C4'-P energy: -56.234 tors. eta vs tors. theta energy: -91.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1073.617684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.617684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.617684 (E_RNA) where: Base-Base interactions energy: -728.158 where: short stacking energy: -322.320 Base-Backbone interact. energy: -0.457 local terms energy: -345.003133 where: bonds (distance) C4'-P energy: -66.228 bonds (distance) P-C4' energy: -63.298 flat angles C4'-P-C4' energy: -64.755 flat angles P-C4'-P energy: -45.995 tors. eta vs tors. theta energy: -104.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1018.315249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.315249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.315249 (E_RNA) where: Base-Base interactions energy: -700.150 where: short stacking energy: -300.919 Base-Backbone interact. energy: -0.640 local terms energy: -317.525364 where: bonds (distance) C4'-P energy: -61.950 bonds (distance) P-C4' energy: -61.114 flat angles C4'-P-C4' energy: -61.446 flat angles P-C4'-P energy: -41.384 tors. eta vs tors. theta energy: -91.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -848.427249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.427249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.427249 (E_RNA) where: Base-Base interactions energy: -543.134 where: short stacking energy: -228.509 Base-Backbone interact. energy: 0.347 local terms energy: -305.640299 where: bonds (distance) C4'-P energy: -57.893 bonds (distance) P-C4' energy: -70.017 flat angles C4'-P-C4' energy: -64.665 flat angles P-C4'-P energy: -46.974 tors. eta vs tors. theta energy: -66.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -851.696758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.696758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.696758 (E_RNA) where: Base-Base interactions energy: -549.487 where: short stacking energy: -250.165 Base-Backbone interact. energy: -0.837 local terms energy: -301.372386 where: bonds (distance) C4'-P energy: -64.509 bonds (distance) P-C4' energy: -66.833 flat angles C4'-P-C4' energy: -70.774 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -60.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -785.031446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.031446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.031446 (E_RNA) where: Base-Base interactions energy: -500.969 where: short stacking energy: -245.715 Base-Backbone interact. energy: -0.454 local terms energy: -283.608527 where: bonds (distance) C4'-P energy: -63.761 bonds (distance) P-C4' energy: -60.080 flat angles C4'-P-C4' energy: -57.137 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -73.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -768.742530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.742530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.742530 (E_RNA) where: Base-Base interactions energy: -497.623 where: short stacking energy: -224.396 Base-Backbone interact. energy: -0.899 local terms energy: -270.220644 where: bonds (distance) C4'-P energy: -55.646 bonds (distance) P-C4' energy: -57.908 flat angles C4'-P-C4' energy: -63.117 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -61.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -550.683560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.683560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.683560 (E_RNA) where: Base-Base interactions energy: -335.070 where: short stacking energy: -182.870 Base-Backbone interact. energy: -0.422 local terms energy: -215.192064 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -60.162 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -30.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -399.670118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.670118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.670118 (E_RNA) where: Base-Base interactions energy: -193.218 where: short stacking energy: -118.321 Base-Backbone interact. energy: -2.729 local terms energy: -203.723371 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -40.710 tors. eta vs tors. theta energy: -13.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -260.478002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.478002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.478002 (E_RNA) where: Base-Base interactions energy: -92.110 where: short stacking energy: -85.153 Base-Backbone interact. energy: 1.635 local terms energy: -170.002954 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -60.089 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: 1.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1102.476715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.476715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.476715 (E_RNA) where: Base-Base interactions energy: -757.370 where: short stacking energy: -328.203 Base-Backbone interact. energy: -1.685 local terms energy: -343.422418 where: bonds (distance) C4'-P energy: -58.081 bonds (distance) P-C4' energy: -57.753 flat angles C4'-P-C4' energy: -78.675 flat angles P-C4'-P energy: -50.166 tors. eta vs tors. theta energy: -98.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1055.588282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.588282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.588282 (E_RNA) where: Base-Base interactions energy: -721.467 where: short stacking energy: -316.493 Base-Backbone interact. energy: -1.791 local terms energy: -332.331257 where: bonds (distance) C4'-P energy: -67.971 bonds (distance) P-C4' energy: -55.736 flat angles C4'-P-C4' energy: -63.708 flat angles P-C4'-P energy: -42.197 tors. eta vs tors. theta energy: -102.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1003.094113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.094113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.094113 (E_RNA) where: Base-Base interactions energy: -695.413 where: short stacking energy: -297.845 Base-Backbone interact. energy: -0.724 local terms energy: -306.957086 where: bonds (distance) C4'-P energy: -56.909 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -67.752 flat angles P-C4'-P energy: -39.657 tors. eta vs tors. theta energy: -90.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -846.571633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.571633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.571633 (E_RNA) where: Base-Base interactions energy: -560.257 where: short stacking energy: -257.113 Base-Backbone interact. energy: -2.324 local terms energy: -283.990957 where: bonds (distance) C4'-P energy: -55.075 bonds (distance) P-C4' energy: -58.469 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -40.292 tors. eta vs tors. theta energy: -68.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -799.247468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.247468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.247468 (E_RNA) where: Base-Base interactions energy: -525.282 where: short stacking energy: -232.788 Base-Backbone interact. energy: 0.127 local terms energy: -274.092297 where: bonds (distance) C4'-P energy: -58.334 bonds (distance) P-C4' energy: -62.310 flat angles C4'-P-C4' energy: -63.968 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -59.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -767.960986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.960986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.960986 (E_RNA) where: Base-Base interactions energy: -507.896 where: short stacking energy: -219.430 Base-Backbone interact. energy: 3.639 local terms energy: -263.703931 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -57.174 flat angles C4'-P-C4' energy: -59.156 flat angles P-C4'-P energy: -45.995 tors. eta vs tors. theta energy: -55.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -757.875446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.875446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.875446 (E_RNA) where: Base-Base interactions energy: -511.506 where: short stacking energy: -227.407 Base-Backbone interact. energy: 1.037 local terms energy: -247.406565 where: bonds (distance) C4'-P energy: -49.227 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -56.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -543.859104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.859104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.859104 (E_RNA) where: Base-Base interactions energy: -320.180 where: short stacking energy: -149.660 Base-Backbone interact. energy: -0.979 local terms energy: -222.700231 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -61.962 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -360.655808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.655808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.655808 (E_RNA) where: Base-Base interactions energy: -179.835 where: short stacking energy: -120.125 Base-Backbone interact. energy: 0.435 local terms energy: -181.256601 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -46.705 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -21.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -260.702884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.702884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.702884 (E_RNA) where: Base-Base interactions energy: -92.096 where: short stacking energy: -77.826 Base-Backbone interact. energy: -0.374 local terms energy: -168.232965 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -55.453 flat angles C4'-P-C4' energy: -52.232 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: 6.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1077.128181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.128181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.128181 (E_RNA) where: Base-Base interactions energy: -729.170 where: short stacking energy: -306.741 Base-Backbone interact. energy: -2.623 local terms energy: -345.334830 where: bonds (distance) C4'-P energy: -64.222 bonds (distance) P-C4' energy: -66.571 flat angles C4'-P-C4' energy: -68.826 flat angles P-C4'-P energy: -53.431 tors. eta vs tors. theta energy: -92.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1045.278021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.278021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.278021 (E_RNA) where: Base-Base interactions energy: -706.708 where: short stacking energy: -330.971 Base-Backbone interact. energy: 0.028 local terms energy: -338.598458 where: bonds (distance) C4'-P energy: -57.464 bonds (distance) P-C4' energy: -63.489 flat angles C4'-P-C4' energy: -72.990 flat angles P-C4'-P energy: -41.046 tors. eta vs tors. theta energy: -103.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1031.921212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.921212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.921212 (E_RNA) where: Base-Base interactions energy: -716.319 where: short stacking energy: -303.241 Base-Backbone interact. energy: -0.328 local terms energy: -315.274364 where: bonds (distance) C4'-P energy: -57.461 bonds (distance) P-C4' energy: -63.264 flat angles C4'-P-C4' energy: -62.501 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -92.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -832.638243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.638243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.638243 (E_RNA) where: Base-Base interactions energy: -546.584 where: short stacking energy: -232.762 Base-Backbone interact. energy: -2.116 local terms energy: -283.938182 where: bonds (distance) C4'-P energy: -59.963 bonds (distance) P-C4' energy: -56.016 flat angles C4'-P-C4' energy: -69.115 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -57.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -792.577338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.577338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.577338 (E_RNA) where: Base-Base interactions energy: -530.190 where: short stacking energy: -230.589 Base-Backbone interact. energy: -1.830 local terms energy: -260.557473 where: bonds (distance) C4'-P energy: -59.801 bonds (distance) P-C4' energy: -54.186 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -41.540 tors. eta vs tors. theta energy: -55.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -742.964605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.964605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.964605 (E_RNA) where: Base-Base interactions energy: -487.493 where: short stacking energy: -213.232 Base-Backbone interact. energy: -0.872 local terms energy: -254.598912 where: bonds (distance) C4'-P energy: -63.826 bonds (distance) P-C4' energy: -57.301 flat angles C4'-P-C4' energy: -66.046 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -774.013429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.013429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.013429 (E_RNA) where: Base-Base interactions energy: -495.194 where: short stacking energy: -207.898 Base-Backbone interact. energy: -1.833 local terms energy: -276.986042 where: bonds (distance) C4'-P energy: -62.638 bonds (distance) P-C4' energy: -59.376 flat angles C4'-P-C4' energy: -55.481 flat angles P-C4'-P energy: -46.179 tors. eta vs tors. theta energy: -53.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -539.063327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.063327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.063327 (E_RNA) where: Base-Base interactions energy: -334.811 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.093 local terms energy: -204.159725 where: bonds (distance) C4'-P energy: -57.491 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -19.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -319.357036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.357036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.357036 (E_RNA) where: Base-Base interactions energy: -155.814 where: short stacking energy: -79.635 Base-Backbone interact. energy: -0.572 local terms energy: -162.971336 where: bonds (distance) C4'-P energy: -49.870 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: 10.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -290.753918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.753918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.753918 (E_RNA) where: Base-Base interactions energy: -125.676 where: short stacking energy: -88.053 Base-Backbone interact. energy: 4.020 local terms energy: -169.098301 where: bonds (distance) C4'-P energy: -53.841 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: 7.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1103.167640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.167640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.167640 (E_RNA) where: Base-Base interactions energy: -762.784 where: short stacking energy: -329.030 Base-Backbone interact. energy: -1.553 local terms energy: -338.831033 where: bonds (distance) C4'-P energy: -60.831 bonds (distance) P-C4' energy: -66.178 flat angles C4'-P-C4' energy: -73.482 flat angles P-C4'-P energy: -45.660 tors. eta vs tors. theta energy: -92.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1064.991641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.991641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.991641 (E_RNA) where: Base-Base interactions energy: -746.147 where: short stacking energy: -329.733 Base-Backbone interact. energy: 2.745 local terms energy: -321.589227 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -61.710 flat angles C4'-P-C4' energy: -71.452 flat angles P-C4'-P energy: -42.289 tors. eta vs tors. theta energy: -96.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1050.692727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.692727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.692727 (E_RNA) where: Base-Base interactions energy: -727.503 where: short stacking energy: -298.309 Base-Backbone interact. energy: -0.722 local terms energy: -322.468180 where: bonds (distance) C4'-P energy: -57.993 bonds (distance) P-C4' energy: -62.192 flat angles C4'-P-C4' energy: -70.178 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -89.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -852.499004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.499004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.499004 (E_RNA) where: Base-Base interactions energy: -550.971 where: short stacking energy: -262.853 Base-Backbone interact. energy: -0.601 local terms energy: -300.926549 where: bonds (distance) C4'-P energy: -59.218 bonds (distance) P-C4' energy: -59.146 flat angles C4'-P-C4' energy: -69.020 flat angles P-C4'-P energy: -46.506 tors. eta vs tors. theta energy: -67.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -798.324138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.324138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.324138 (E_RNA) where: Base-Base interactions energy: -517.291 where: short stacking energy: -231.650 Base-Backbone interact. energy: 1.263 local terms energy: -282.296386 where: bonds (distance) C4'-P energy: -60.010 bonds (distance) P-C4' energy: -62.276 flat angles C4'-P-C4' energy: -66.751 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -62.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -778.778123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.778123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.778123 (E_RNA) where: Base-Base interactions energy: -507.516 where: short stacking energy: -235.926 Base-Backbone interact. energy: -1.457 local terms energy: -269.805420 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -64.661 flat angles C4'-P-C4' energy: -65.722 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -59.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -749.587484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.587484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.587484 (E_RNA) where: Base-Base interactions energy: -503.479 where: short stacking energy: -233.248 Base-Backbone interact. energy: -1.088 local terms energy: -245.021152 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -51.999 flat angles C4'-P-C4' energy: -59.627 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -56.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -541.624243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.624243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.624243 (E_RNA) where: Base-Base interactions energy: -326.505 where: short stacking energy: -160.944 Base-Backbone interact. energy: -1.971 local terms energy: -213.148121 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -55.572 flat angles C4'-P-C4' energy: -57.080 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -28.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -305.552779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.552779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.552779 (E_RNA) where: Base-Base interactions energy: -144.855 where: short stacking energy: -107.556 Base-Backbone interact. energy: -1.187 local terms energy: -159.510322 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -56.495 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -3.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -257.957812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.957812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.957812 (E_RNA) where: Base-Base interactions energy: -108.313 where: short stacking energy: -95.047 Base-Backbone interact. energy: -0.895 local terms energy: -148.749815 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -54.119 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: 3.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1060.240820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.240820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.240820 (E_RNA) where: Base-Base interactions energy: -728.899 where: short stacking energy: -326.435 Base-Backbone interact. energy: 0.051 local terms energy: -331.392117 where: bonds (distance) C4'-P energy: -58.008 bonds (distance) P-C4' energy: -61.646 flat angles C4'-P-C4' energy: -64.937 flat angles P-C4'-P energy: -49.833 tors. eta vs tors. theta energy: -96.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1079.141070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.141070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.141070 (E_RNA) where: Base-Base interactions energy: -740.331 where: short stacking energy: -329.435 Base-Backbone interact. energy: -0.564 local terms energy: -338.245963 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -68.855 flat angles C4'-P-C4' energy: -75.997 flat angles P-C4'-P energy: -49.319 tors. eta vs tors. theta energy: -92.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1038.429453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.429453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.429453 (E_RNA) where: Base-Base interactions energy: -727.042 where: short stacking energy: -294.250 Base-Backbone interact. energy: 0.235 local terms energy: -311.622234 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -60.390 flat angles C4'-P-C4' energy: -59.996 flat angles P-C4'-P energy: -45.502 tors. eta vs tors. theta energy: -98.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -848.822631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.822631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.822631 (E_RNA) where: Base-Base interactions energy: -551.607 where: short stacking energy: -262.520 Base-Backbone interact. energy: -0.520 local terms energy: -296.695338 where: bonds (distance) C4'-P energy: -60.580 bonds (distance) P-C4' energy: -60.060 flat angles C4'-P-C4' energy: -65.665 flat angles P-C4'-P energy: -41.277 tors. eta vs tors. theta energy: -69.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -829.273056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.273056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.273056 (E_RNA) where: Base-Base interactions energy: -535.852 where: short stacking energy: -244.330 Base-Backbone interact. energy: -0.951 local terms energy: -292.470084 where: bonds (distance) C4'-P energy: -58.122 bonds (distance) P-C4' energy: -64.429 flat angles C4'-P-C4' energy: -71.072 flat angles P-C4'-P energy: -37.206 tors. eta vs tors. theta energy: -61.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -759.588480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.588480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.588480 (E_RNA) where: Base-Base interactions energy: -487.803 where: short stacking energy: -209.845 Base-Backbone interact. energy: -0.902 local terms energy: -270.883319 where: bonds (distance) C4'-P energy: -57.246 bonds (distance) P-C4' energy: -58.119 flat angles C4'-P-C4' energy: -59.775 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -57.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -734.787125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.787125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.787125 (E_RNA) where: Base-Base interactions energy: -477.632 where: short stacking energy: -220.316 Base-Backbone interact. energy: -0.912 local terms energy: -256.243373 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -59.374 flat angles C4'-P-C4' energy: -56.905 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -609.778661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.778661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.778661 (E_RNA) where: Base-Base interactions energy: -355.239 where: short stacking energy: -184.932 Base-Backbone interact. energy: -1.056 local terms energy: -253.483907 where: bonds (distance) C4'-P energy: -56.228 bonds (distance) P-C4' energy: -53.765 flat angles C4'-P-C4' energy: -66.156 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -333.312033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.312033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.312033 (E_RNA) where: Base-Base interactions energy: -138.851 where: short stacking energy: -100.647 Base-Backbone interact. energy: -2.148 local terms energy: -192.312608 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -66.188 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -12.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -268.107463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.107463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.107463 (E_RNA) where: Base-Base interactions energy: -90.602 where: short stacking energy: -74.697 Base-Backbone interact. energy: -2.527 local terms energy: -174.978876 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -49.485 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: 3.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1064.881826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.881826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.881826 (E_RNA) where: Base-Base interactions energy: -736.241 where: short stacking energy: -325.432 Base-Backbone interact. energy: -1.281 local terms energy: -327.360387 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -61.922 flat angles C4'-P-C4' energy: -67.002 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -106.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1059.452457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.452457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.452457 (E_RNA) where: Base-Base interactions energy: -722.973 where: short stacking energy: -303.291 Base-Backbone interact. energy: -0.880 local terms energy: -335.599222 where: bonds (distance) C4'-P energy: -66.880 bonds (distance) P-C4' energy: -66.766 flat angles C4'-P-C4' energy: -69.882 flat angles P-C4'-P energy: -44.596 tors. eta vs tors. theta energy: -87.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1011.609146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.609146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.609146 (E_RNA) where: Base-Base interactions energy: -695.176 where: short stacking energy: -310.092 Base-Backbone interact. energy: -0.716 local terms energy: -315.716827 where: bonds (distance) C4'-P energy: -49.888 bonds (distance) P-C4' energy: -65.124 flat angles C4'-P-C4' energy: -65.702 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -95.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -843.962604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.962604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.962604 (E_RNA) where: Base-Base interactions energy: -543.162 where: short stacking energy: -266.056 Base-Backbone interact. energy: 0.116 local terms energy: -300.916583 where: bonds (distance) C4'-P energy: -57.324 bonds (distance) P-C4' energy: -64.751 flat angles C4'-P-C4' energy: -64.156 flat angles P-C4'-P energy: -43.145 tors. eta vs tors. theta energy: -71.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -867.717477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.717477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.717477 (E_RNA) where: Base-Base interactions energy: -576.862 where: short stacking energy: -265.063 Base-Backbone interact. energy: 1.884 local terms energy: -292.739808 where: bonds (distance) C4'-P energy: -62.231 bonds (distance) P-C4' energy: -62.714 flat angles C4'-P-C4' energy: -64.149 flat angles P-C4'-P energy: -35.324 tors. eta vs tors. theta energy: -68.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -773.428829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.428829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.428829 (E_RNA) where: Base-Base interactions energy: -494.515 where: short stacking energy: -239.439 Base-Backbone interact. energy: 4.349 local terms energy: -283.262921 where: bonds (distance) C4'-P energy: -52.773 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -64.298 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -71.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -709.054887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.054887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.054887 (E_RNA) where: Base-Base interactions energy: -447.902 where: short stacking energy: -193.355 Base-Backbone interact. energy: 0.583 local terms energy: -261.736123 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -67.879 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -47.419 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -573.167268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.167268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.167268 (E_RNA) where: Base-Base interactions energy: -349.461 where: short stacking energy: -160.544 Base-Backbone interact. energy: 0.970 local terms energy: -224.676185 where: bonds (distance) C4'-P energy: -53.852 bonds (distance) P-C4' energy: -55.126 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -41.422 tors. eta vs tors. theta energy: -29.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -325.581500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.581500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.581500 (E_RNA) where: Base-Base interactions energy: -113.380 where: short stacking energy: -98.775 Base-Backbone interact. energy: -1.013 local terms energy: -211.188779 where: bonds (distance) C4'-P energy: -59.149 bonds (distance) P-C4' energy: -62.165 flat angles C4'-P-C4' energy: -56.606 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: 4.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -262.905996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.905996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.905996 (E_RNA) where: Base-Base interactions energy: -104.518 where: short stacking energy: -70.488 Base-Backbone interact. energy: 2.524 local terms energy: -160.912041 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -51.375 flat angles C4'-P-C4' energy: -41.282 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: 2.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1090.555874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.555874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.555874 (E_RNA) where: Base-Base interactions energy: -757.078 where: short stacking energy: -315.980 Base-Backbone interact. energy: -2.953 local terms energy: -330.525347 where: bonds (distance) C4'-P energy: -61.138 bonds (distance) P-C4' energy: -55.575 flat angles C4'-P-C4' energy: -76.448 flat angles P-C4'-P energy: -48.326 tors. eta vs tors. theta energy: -89.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1033.089588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.089588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.089588 (E_RNA) where: Base-Base interactions energy: -708.022 where: short stacking energy: -327.767 Base-Backbone interact. energy: -0.953 local terms energy: -324.114710 where: bonds (distance) C4'-P energy: -66.148 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -69.454 flat angles P-C4'-P energy: -44.542 tors. eta vs tors. theta energy: -97.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1027.001533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.001533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.001533 (E_RNA) where: Base-Base interactions energy: -693.111 where: short stacking energy: -284.673 Base-Backbone interact. energy: -0.816 local terms energy: -333.074733 where: bonds (distance) C4'-P energy: -65.645 bonds (distance) P-C4' energy: -69.615 flat angles C4'-P-C4' energy: -67.860 flat angles P-C4'-P energy: -48.971 tors. eta vs tors. theta energy: -80.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -884.706384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.706384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.706384 (E_RNA) where: Base-Base interactions energy: -592.368 where: short stacking energy: -261.837 Base-Backbone interact. energy: -2.021 local terms energy: -290.317941 where: bonds (distance) C4'-P energy: -62.595 bonds (distance) P-C4' energy: -59.264 flat angles C4'-P-C4' energy: -66.101 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -70.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -837.563351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.563351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.563351 (E_RNA) where: Base-Base interactions energy: -552.134 where: short stacking energy: -244.104 Base-Backbone interact. energy: -4.413 local terms energy: -281.016514 where: bonds (distance) C4'-P energy: -62.383 bonds (distance) P-C4' energy: -57.781 flat angles C4'-P-C4' energy: -63.016 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -60.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -779.090944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.090944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.090944 (E_RNA) where: Base-Base interactions energy: -496.244 where: short stacking energy: -232.225 Base-Backbone interact. energy: 0.466 local terms energy: -283.312827 where: bonds (distance) C4'-P energy: -68.631 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -64.628 flat angles P-C4'-P energy: -43.929 tors. eta vs tors. theta energy: -56.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -724.733442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.733442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.733442 (E_RNA) where: Base-Base interactions energy: -471.510 where: short stacking energy: -211.008 Base-Backbone interact. energy: 2.685 local terms energy: -255.907989 where: bonds (distance) C4'-P energy: -56.729 bonds (distance) P-C4' energy: -59.299 flat angles C4'-P-C4' energy: -63.121 flat angles P-C4'-P energy: -41.314 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -512.928986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.928986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.928986 (E_RNA) where: Base-Base interactions energy: -260.733 where: short stacking energy: -136.181 Base-Backbone interact. energy: -1.363 local terms energy: -250.833296 where: bonds (distance) C4'-P energy: -59.327 bonds (distance) P-C4' energy: -61.272 flat angles C4'-P-C4' energy: -62.999 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -329.167716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.167716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.167716 (E_RNA) where: Base-Base interactions energy: -142.980 where: short stacking energy: -105.227 Base-Backbone interact. energy: 1.915 local terms energy: -188.102868 where: bonds (distance) C4'-P energy: -55.001 bonds (distance) P-C4' energy: -60.104 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -0.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -286.554936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.554936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.554936 (E_RNA) where: Base-Base interactions energy: -100.640 where: short stacking energy: -89.188 Base-Backbone interact. energy: 0.419 local terms energy: -186.334037 where: bonds (distance) C4'-P energy: -52.350 bonds (distance) P-C4' energy: -61.432 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -10.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1113.525985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.525985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.525985 (E_RNA) where: Base-Base interactions energy: -772.732 where: short stacking energy: -324.836 Base-Backbone interact. energy: -3.120 local terms energy: -337.674253 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -68.499 flat angles C4'-P-C4' energy: -74.436 flat angles P-C4'-P energy: -50.127 tors. eta vs tors. theta energy: -95.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1069.180715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.180715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.180715 (E_RNA) where: Base-Base interactions energy: -725.021 where: short stacking energy: -303.960 Base-Backbone interact. energy: -1.071 local terms energy: -343.089043 where: bonds (distance) C4'-P energy: -61.136 bonds (distance) P-C4' energy: -63.989 flat angles C4'-P-C4' energy: -71.597 flat angles P-C4'-P energy: -49.606 tors. eta vs tors. theta energy: -96.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1037.986372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.986372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.986372 (E_RNA) where: Base-Base interactions energy: -705.478 where: short stacking energy: -319.395 Base-Backbone interact. energy: -2.093 local terms energy: -330.415354 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -60.591 flat angles C4'-P-C4' energy: -69.687 flat angles P-C4'-P energy: -44.402 tors. eta vs tors. theta energy: -107.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -888.147856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.147856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.147856 (E_RNA) where: Base-Base interactions energy: -613.944 where: short stacking energy: -254.316 Base-Backbone interact. energy: -0.491 local terms energy: -273.712402 where: bonds (distance) C4'-P energy: -52.102 bonds (distance) P-C4' energy: -55.828 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -36.930 tors. eta vs tors. theta energy: -72.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -813.403148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.403148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.403148 (E_RNA) where: Base-Base interactions energy: -534.915 where: short stacking energy: -244.353 Base-Backbone interact. energy: -2.093 local terms energy: -276.395186 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -55.837 flat angles C4'-P-C4' energy: -67.168 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -64.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -754.696499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.696499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.696499 (E_RNA) where: Base-Base interactions energy: -496.391 where: short stacking energy: -235.618 Base-Backbone interact. energy: -1.761 local terms energy: -256.544403 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -51.324 flat angles C4'-P-C4' energy: -60.933 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -61.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -741.943173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.943173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.943173 (E_RNA) where: Base-Base interactions energy: -485.398 where: short stacking energy: -204.782 Base-Backbone interact. energy: -0.848 local terms energy: -255.697319 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -67.578 flat angles C4'-P-C4' energy: -54.019 flat angles P-C4'-P energy: -40.724 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -464.609346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.609346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.609346 (E_RNA) where: Base-Base interactions energy: -260.866 where: short stacking energy: -138.463 Base-Backbone interact. energy: 2.199 local terms energy: -205.942653 where: bonds (distance) C4'-P energy: -54.169 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -16.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -291.428865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.428865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.428865 (E_RNA) where: Base-Base interactions energy: -95.799 where: short stacking energy: -92.523 Base-Backbone interact. energy: -0.010 local terms energy: -195.620445 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -60.178 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -14.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -263.363378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.363378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.363378 (E_RNA) where: Base-Base interactions energy: -103.166 where: short stacking energy: -80.353 Base-Backbone interact. energy: -0.600 local terms energy: -159.598064 where: bonds (distance) C4'-P energy: -56.224 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: 9.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1103.011942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.011942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.011942 (E_RNA) where: Base-Base interactions energy: -756.045 where: short stacking energy: -304.003 Base-Backbone interact. energy: -3.475 local terms energy: -343.492244 where: bonds (distance) C4'-P energy: -60.544 bonds (distance) P-C4' energy: -66.555 flat angles C4'-P-C4' energy: -71.678 flat angles P-C4'-P energy: -54.396 tors. eta vs tors. theta energy: -90.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1060.992260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.992260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.992260 (E_RNA) where: Base-Base interactions energy: -733.264 where: short stacking energy: -300.700 Base-Backbone interact. energy: -0.839 local terms energy: -326.889854 where: bonds (distance) C4'-P energy: -60.927 bonds (distance) P-C4' energy: -62.384 flat angles C4'-P-C4' energy: -65.759 flat angles P-C4'-P energy: -46.894 tors. eta vs tors. theta energy: -90.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1040.558095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.558095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.558095 (E_RNA) where: Base-Base interactions energy: -691.408 where: short stacking energy: -303.989 Base-Backbone interact. energy: -2.055 local terms energy: -347.094925 where: bonds (distance) C4'-P energy: -73.589 bonds (distance) P-C4' energy: -54.559 flat angles C4'-P-C4' energy: -76.193 flat angles P-C4'-P energy: -44.766 tors. eta vs tors. theta energy: -97.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -882.368737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.368737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.368737 (E_RNA) where: Base-Base interactions energy: -604.514 where: short stacking energy: -258.653 Base-Backbone interact. energy: 0.795 local terms energy: -278.650264 where: bonds (distance) C4'-P energy: -55.611 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -58.647 flat angles P-C4'-P energy: -39.648 tors. eta vs tors. theta energy: -71.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -817.950147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.950147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.950147 (E_RNA) where: Base-Base interactions energy: -529.643 where: short stacking energy: -229.531 Base-Backbone interact. energy: 0.129 local terms energy: -288.435655 where: bonds (distance) C4'-P energy: -67.004 bonds (distance) P-C4' energy: -56.901 flat angles C4'-P-C4' energy: -64.460 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -68.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -761.511818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.511818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.511818 (E_RNA) where: Base-Base interactions energy: -478.377 where: short stacking energy: -228.168 Base-Backbone interact. energy: -1.219 local terms energy: -281.916033 where: bonds (distance) C4'-P energy: -55.412 bonds (distance) P-C4' energy: -57.254 flat angles C4'-P-C4' energy: -63.442 flat angles P-C4'-P energy: -43.933 tors. eta vs tors. theta energy: -61.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -701.698641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.698641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.698641 (E_RNA) where: Base-Base interactions energy: -455.840 where: short stacking energy: -211.934 Base-Backbone interact. energy: 9.013 local terms energy: -254.871727 where: bonds (distance) C4'-P energy: -57.096 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -59.037 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -454.828963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.828963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.828963 (E_RNA) where: Base-Base interactions energy: -240.976 where: short stacking energy: -143.133 Base-Backbone interact. energy: -2.093 local terms energy: -211.759891 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -56.858 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -24.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -296.255585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.255585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.255585 (E_RNA) where: Base-Base interactions energy: -123.430 where: short stacking energy: -74.506 Base-Backbone interact. energy: -1.200 local terms energy: -171.625818 where: bonds (distance) C4'-P energy: -54.354 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: 3.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -251.610971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.610971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.610971 (E_RNA) where: Base-Base interactions energy: -100.974 where: short stacking energy: -88.951 Base-Backbone interact. energy: -0.841 local terms energy: -149.796568 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -0.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1105.627342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.627342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.627342 (E_RNA) where: Base-Base interactions energy: -770.703 where: short stacking energy: -320.103 Base-Backbone interact. energy: -4.486 local terms energy: -330.438591 where: bonds (distance) C4'-P energy: -59.396 bonds (distance) P-C4' energy: -60.791 flat angles C4'-P-C4' energy: -71.834 flat angles P-C4'-P energy: -49.048 tors. eta vs tors. theta energy: -89.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1054.129566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.129566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.129566 (E_RNA) where: Base-Base interactions energy: -713.283 where: short stacking energy: -304.543 Base-Backbone interact. energy: -0.943 local terms energy: -339.903639 where: bonds (distance) C4'-P energy: -62.486 bonds (distance) P-C4' energy: -65.237 flat angles C4'-P-C4' energy: -64.863 flat angles P-C4'-P energy: -49.034 tors. eta vs tors. theta energy: -98.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1019.131903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.131903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.131903 (E_RNA) where: Base-Base interactions energy: -658.199 where: short stacking energy: -309.875 Base-Backbone interact. energy: -0.859 local terms energy: -360.073192 where: bonds (distance) C4'-P energy: -64.639 bonds (distance) P-C4' energy: -63.440 flat angles C4'-P-C4' energy: -71.563 flat angles P-C4'-P energy: -55.107 tors. eta vs tors. theta energy: -105.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -869.819416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.819416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.819416 (E_RNA) where: Base-Base interactions energy: -583.406 where: short stacking energy: -257.249 Base-Backbone interact. energy: -2.504 local terms energy: -283.909602 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -72.076 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: -74.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -837.276839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.276839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.276839 (E_RNA) where: Base-Base interactions energy: -533.795 where: short stacking energy: -233.616 Base-Backbone interact. energy: -2.770 local terms energy: -300.711037 where: bonds (distance) C4'-P energy: -66.453 bonds (distance) P-C4' energy: -63.128 flat angles C4'-P-C4' energy: -68.000 flat angles P-C4'-P energy: -39.361 tors. eta vs tors. theta energy: -63.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -712.205917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.205917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.205917 (E_RNA) where: Base-Base interactions energy: -461.294 where: short stacking energy: -192.263 Base-Backbone interact. energy: 0.808 local terms energy: -251.719333 where: bonds (distance) C4'-P energy: -54.895 bonds (distance) P-C4' energy: -59.485 flat angles C4'-P-C4' energy: -57.312 flat angles P-C4'-P energy: -37.743 tors. eta vs tors. theta energy: -42.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -717.185079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.185079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.185079 (E_RNA) where: Base-Base interactions energy: -470.653 where: short stacking energy: -211.501 Base-Backbone interact. energy: 0.256 local terms energy: -246.788009 where: bonds (distance) C4'-P energy: -56.660 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -42.230 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -445.429315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.429315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.429315 (E_RNA) where: Base-Base interactions energy: -235.111 where: short stacking energy: -128.933 Base-Backbone interact. energy: 2.153 local terms energy: -212.471050 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -53.721 flat angles C4'-P-C4' energy: -57.096 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -20.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -302.363953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.363953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.363953 (E_RNA) where: Base-Base interactions energy: -111.169 where: short stacking energy: -98.100 Base-Backbone interact. energy: -0.321 local terms energy: -190.873385 where: bonds (distance) C4'-P energy: -58.736 bonds (distance) P-C4' energy: -52.741 flat angles C4'-P-C4' energy: -55.709 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -2.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -266.519746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.519746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.519746 (E_RNA) where: Base-Base interactions energy: -101.967 where: short stacking energy: -78.562 Base-Backbone interact. energy: 0.796 local terms energy: -165.348894 where: bonds (distance) C4'-P energy: -53.592 bonds (distance) P-C4' energy: -66.378 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: 13.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1100.352863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.352863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.352863 (E_RNA) where: Base-Base interactions energy: -754.634 where: short stacking energy: -314.497 Base-Backbone interact. energy: -0.809 local terms energy: -344.910408 where: bonds (distance) C4'-P energy: -62.245 bonds (distance) P-C4' energy: -60.765 flat angles C4'-P-C4' energy: -74.770 flat angles P-C4'-P energy: -49.058 tors. eta vs tors. theta energy: -98.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1075.369890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.369890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.369890 (E_RNA) where: Base-Base interactions energy: -747.137 where: short stacking energy: -309.193 Base-Backbone interact. energy: -2.228 local terms energy: -326.005266 where: bonds (distance) C4'-P energy: -63.799 bonds (distance) P-C4' energy: -64.400 flat angles C4'-P-C4' energy: -68.468 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -90.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1011.681079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.681079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.681079 (E_RNA) where: Base-Base interactions energy: -688.502 where: short stacking energy: -301.578 Base-Backbone interact. energy: -1.315 local terms energy: -321.864783 where: bonds (distance) C4'-P energy: -54.563 bonds (distance) P-C4' energy: -62.937 flat angles C4'-P-C4' energy: -65.319 flat angles P-C4'-P energy: -42.126 tors. eta vs tors. theta energy: -96.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -902.538466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.538466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.538466 (E_RNA) where: Base-Base interactions energy: -611.190 where: short stacking energy: -255.506 Base-Backbone interact. energy: -1.251 local terms energy: -290.097202 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -55.460 flat angles C4'-P-C4' energy: -64.883 flat angles P-C4'-P energy: -45.987 tors. eta vs tors. theta energy: -75.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -835.845393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.845393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.845393 (E_RNA) where: Base-Base interactions energy: -538.626 where: short stacking energy: -245.879 Base-Backbone interact. energy: -0.283 local terms energy: -296.935736 where: bonds (distance) C4'-P energy: -59.310 bonds (distance) P-C4' energy: -57.933 flat angles C4'-P-C4' energy: -63.679 flat angles P-C4'-P energy: -45.488 tors. eta vs tors. theta energy: -70.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -750.443335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.443335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.443335 (E_RNA) where: Base-Base interactions energy: -479.126 where: short stacking energy: -210.664 Base-Backbone interact. energy: -1.943 local terms energy: -269.374452 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -57.583 flat angles C4'-P-C4' energy: -63.350 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -64.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -773.097293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.097293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.097293 (E_RNA) where: Base-Base interactions energy: -495.003 where: short stacking energy: -200.926 Base-Backbone interact. energy: -2.045 local terms energy: -276.048681 where: bonds (distance) C4'-P energy: -65.054 bonds (distance) P-C4' energy: -57.710 flat angles C4'-P-C4' energy: -59.234 flat angles P-C4'-P energy: -47.907 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -460.598600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.598600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.598600 (E_RNA) where: Base-Base interactions energy: -242.437 where: short stacking energy: -135.027 Base-Backbone interact. energy: -1.064 local terms energy: -217.097725 where: bonds (distance) C4'-P energy: -55.917 bonds (distance) P-C4' energy: -46.561 flat angles C4'-P-C4' energy: -65.099 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -14.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -316.080657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.080657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.080657 (E_RNA) where: Base-Base interactions energy: -125.145 where: short stacking energy: -105.774 Base-Backbone interact. energy: 0.335 local terms energy: -191.270159 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -54.772 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -5.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -279.067817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.067817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.067817 (E_RNA) where: Base-Base interactions energy: -114.294 where: short stacking energy: -91.722 Base-Backbone interact. energy: -0.219 local terms energy: -164.555299 where: bonds (distance) C4'-P energy: -58.762 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -2.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1104.893630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.893630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.893630 (E_RNA) where: Base-Base interactions energy: -770.715 where: short stacking energy: -326.150 Base-Backbone interact. energy: -2.219 local terms energy: -331.960458 where: bonds (distance) C4'-P energy: -59.606 bonds (distance) P-C4' energy: -69.633 flat angles C4'-P-C4' energy: -75.828 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -91.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1069.917930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.917930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.917930 (E_RNA) where: Base-Base interactions energy: -725.575 where: short stacking energy: -310.674 Base-Backbone interact. energy: -0.572 local terms energy: -343.770805 where: bonds (distance) C4'-P energy: -60.222 bonds (distance) P-C4' energy: -68.536 flat angles C4'-P-C4' energy: -67.125 flat angles P-C4'-P energy: -49.400 tors. eta vs tors. theta energy: -98.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1016.005080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.005080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.005080 (E_RNA) where: Base-Base interactions energy: -689.153 where: short stacking energy: -310.125 Base-Backbone interact. energy: -0.824 local terms energy: -326.027854 where: bonds (distance) C4'-P energy: -57.772 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -70.244 flat angles P-C4'-P energy: -49.907 tors. eta vs tors. theta energy: -97.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -914.190158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.190158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.190158 (E_RNA) where: Base-Base interactions energy: -608.295 where: short stacking energy: -280.791 Base-Backbone interact. energy: -1.302 local terms energy: -304.593598 where: bonds (distance) C4'-P energy: -54.466 bonds (distance) P-C4' energy: -59.092 flat angles C4'-P-C4' energy: -65.719 flat angles P-C4'-P energy: -49.612 tors. eta vs tors. theta energy: -75.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -808.931847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.931847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.931847 (E_RNA) where: Base-Base interactions energy: -530.396 where: short stacking energy: -220.132 Base-Backbone interact. energy: -0.911 local terms energy: -277.625105 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -58.972 flat angles C4'-P-C4' energy: -62.834 flat angles P-C4'-P energy: -44.209 tors. eta vs tors. theta energy: -64.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -811.419686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.419686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.419686 (E_RNA) where: Base-Base interactions energy: -546.601 where: short stacking energy: -235.940 Base-Backbone interact. energy: -3.222 local terms energy: -261.596787 where: bonds (distance) C4'-P energy: -55.912 bonds (distance) P-C4' energy: -66.078 flat angles C4'-P-C4' energy: -52.566 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -54.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -752.172973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.172973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.172973 (E_RNA) where: Base-Base interactions energy: -486.996 where: short stacking energy: -229.233 Base-Backbone interact. energy: 0.482 local terms energy: -265.658680 where: bonds (distance) C4'-P energy: -55.847 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -58.993 flat angles P-C4'-P energy: -38.698 tors. eta vs tors. theta energy: -58.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -486.747045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.747045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.747045 (E_RNA) where: Base-Base interactions energy: -249.233 where: short stacking energy: -138.837 Base-Backbone interact. energy: -0.213 local terms energy: -237.300613 where: bonds (distance) C4'-P energy: -64.159 bonds (distance) P-C4' energy: -64.101 flat angles C4'-P-C4' energy: -60.189 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -23.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -308.849268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.849268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.849268 (E_RNA) where: Base-Base interactions energy: -114.292 where: short stacking energy: -88.662 Base-Backbone interact. energy: 0.674 local terms energy: -195.230800 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -53.061 flat angles C4'-P-C4' energy: -51.394 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -10.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -262.098364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.098364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.098364 (E_RNA) where: Base-Base interactions energy: -99.707 where: short stacking energy: -86.060 Base-Backbone interact. energy: -0.173 local terms energy: -162.218168 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -58.600 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: 2.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1080.471037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.471037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.471037 (E_RNA) where: Base-Base interactions energy: -740.167 where: short stacking energy: -303.479 Base-Backbone interact. energy: -1.409 local terms energy: -338.894889 where: bonds (distance) C4'-P energy: -60.596 bonds (distance) P-C4' energy: -69.829 flat angles C4'-P-C4' energy: -70.954 flat angles P-C4'-P energy: -45.077 tors. eta vs tors. theta energy: -92.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1089.083302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.083302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.083302 (E_RNA) where: Base-Base interactions energy: -747.851 where: short stacking energy: -307.681 Base-Backbone interact. energy: -1.530 local terms energy: -339.702736 where: bonds (distance) C4'-P energy: -60.006 bonds (distance) P-C4' energy: -68.449 flat angles C4'-P-C4' energy: -77.902 flat angles P-C4'-P energy: -40.188 tors. eta vs tors. theta energy: -93.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1017.701659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.701659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.701659 (E_RNA) where: Base-Base interactions energy: -694.553 where: short stacking energy: -307.494 Base-Backbone interact. energy: -0.477 local terms energy: -322.671854 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -59.794 flat angles C4'-P-C4' energy: -68.917 flat angles P-C4'-P energy: -48.838 tors. eta vs tors. theta energy: -98.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -890.008151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.008151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.008151 (E_RNA) where: Base-Base interactions energy: -595.720 where: short stacking energy: -248.188 Base-Backbone interact. energy: -0.927 local terms energy: -293.361053 where: bonds (distance) C4'-P energy: -58.127 bonds (distance) P-C4' energy: -60.082 flat angles C4'-P-C4' energy: -65.908 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -69.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -864.139615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.139615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.139615 (E_RNA) where: Base-Base interactions energy: -575.187 where: short stacking energy: -259.069 Base-Backbone interact. energy: -1.311 local terms energy: -287.642012 where: bonds (distance) C4'-P energy: -58.723 bonds (distance) P-C4' energy: -61.935 flat angles C4'-P-C4' energy: -58.466 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -73.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -793.566650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.566650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.566650 (E_RNA) where: Base-Base interactions energy: -522.630 where: short stacking energy: -244.369 Base-Backbone interact. energy: 4.050 local terms energy: -274.986223 where: bonds (distance) C4'-P energy: -60.423 bonds (distance) P-C4' energy: -53.906 flat angles C4'-P-C4' energy: -63.018 flat angles P-C4'-P energy: -37.480 tors. eta vs tors. theta energy: -60.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -764.841979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.841979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.841979 (E_RNA) where: Base-Base interactions energy: -496.918 where: short stacking energy: -219.468 Base-Backbone interact. energy: 1.911 local terms energy: -269.835119 where: bonds (distance) C4'-P energy: -52.825 bonds (distance) P-C4' energy: -54.062 flat angles C4'-P-C4' energy: -66.822 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -65.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -461.266531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.266531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.266531 (E_RNA) where: Base-Base interactions energy: -247.086 where: short stacking energy: -121.461 Base-Backbone interact. energy: -0.802 local terms energy: -213.378538 where: bonds (distance) C4'-P energy: -54.732 bonds (distance) P-C4' energy: -60.484 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -18.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -315.069971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.069971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.069971 (E_RNA) where: Base-Base interactions energy: -106.701 where: short stacking energy: -77.591 Base-Backbone interact. energy: -0.012 local terms energy: -208.357051 where: bonds (distance) C4'-P energy: -64.729 bonds (distance) P-C4' energy: -49.510 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -2.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -275.390116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.390116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.390116 (E_RNA) where: Base-Base interactions energy: -118.674 where: short stacking energy: -80.869 Base-Backbone interact. energy: -1.252 local terms energy: -155.464645 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -52.431 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: 12.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1087.646419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.646419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.646419 (E_RNA) where: Base-Base interactions energy: -748.413 where: short stacking energy: -324.730 Base-Backbone interact. energy: -1.788 local terms energy: -337.445299 where: bonds (distance) C4'-P energy: -64.469 bonds (distance) P-C4' energy: -62.306 flat angles C4'-P-C4' energy: -62.821 flat angles P-C4'-P energy: -44.131 tors. eta vs tors. theta energy: -103.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1077.709745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.709745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.709745 (E_RNA) where: Base-Base interactions energy: -759.814 where: short stacking energy: -323.545 Base-Backbone interact. energy: -1.478 local terms energy: -316.417842 where: bonds (distance) C4'-P energy: -58.450 bonds (distance) P-C4' energy: -57.644 flat angles C4'-P-C4' energy: -66.639 flat angles P-C4'-P energy: -41.049 tors. eta vs tors. theta energy: -92.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1031.708240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.708240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.708240 (E_RNA) where: Base-Base interactions energy: -691.514 where: short stacking energy: -314.487 Base-Backbone interact. energy: -1.374 local terms energy: -338.820282 where: bonds (distance) C4'-P energy: -54.628 bonds (distance) P-C4' energy: -65.864 flat angles C4'-P-C4' energy: -77.760 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -101.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -890.678328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.678328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.678328 (E_RNA) where: Base-Base interactions energy: -592.349 where: short stacking energy: -288.068 Base-Backbone interact. energy: -0.442 local terms energy: -297.887335 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -67.118 flat angles C4'-P-C4' energy: -68.395 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -75.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -829.590480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.590480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.590480 (E_RNA) where: Base-Base interactions energy: -550.896 where: short stacking energy: -238.859 Base-Backbone interact. energy: -1.384 local terms energy: -277.310772 where: bonds (distance) C4'-P energy: -64.040 bonds (distance) P-C4' energy: -61.844 flat angles C4'-P-C4' energy: -57.744 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -59.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -777.189571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.189571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.189571 (E_RNA) where: Base-Base interactions energy: -500.451 where: short stacking energy: -224.954 Base-Backbone interact. energy: -0.314 local terms energy: -276.424588 where: bonds (distance) C4'-P energy: -59.108 bonds (distance) P-C4' energy: -56.916 flat angles C4'-P-C4' energy: -56.497 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -65.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -760.265317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.265317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.265317 (E_RNA) where: Base-Base interactions energy: -511.232 where: short stacking energy: -243.130 Base-Backbone interact. energy: 2.116 local terms energy: -251.149100 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -54.499 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -73.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -451.392497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.392497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.392497 (E_RNA) where: Base-Base interactions energy: -255.258 where: short stacking energy: -136.940 Base-Backbone interact. energy: -1.198 local terms energy: -194.936584 where: bonds (distance) C4'-P energy: -52.811 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -23.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -340.233549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.233549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.233549 (E_RNA) where: Base-Base interactions energy: -153.313 where: short stacking energy: -96.132 Base-Backbone interact. energy: -1.036 local terms energy: -185.884352 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -58.154 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -7.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -300.439425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.439425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.439425 (E_RNA) where: Base-Base interactions energy: -108.493 where: short stacking energy: -87.671 Base-Backbone interact. energy: 0.290 local terms energy: -192.236580 where: bonds (distance) C4'-P energy: -56.227 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -6.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1096.185332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.185332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.185332 (E_RNA) where: Base-Base interactions energy: -751.692 where: short stacking energy: -321.734 Base-Backbone interact. energy: -0.907 local terms energy: -343.586138 where: bonds (distance) C4'-P energy: -58.579 bonds (distance) P-C4' energy: -61.988 flat angles C4'-P-C4' energy: -73.980 flat angles P-C4'-P energy: -43.489 tors. eta vs tors. theta energy: -105.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1090.561020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.561020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.561020 (E_RNA) where: Base-Base interactions energy: -763.098 where: short stacking energy: -302.890 Base-Backbone interact. energy: 0.057 local terms energy: -327.519312 where: bonds (distance) C4'-P energy: -58.735 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -71.217 flat angles P-C4'-P energy: -47.633 tors. eta vs tors. theta energy: -94.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1022.113776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.113776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.113776 (E_RNA) where: Base-Base interactions energy: -694.660 where: short stacking energy: -329.135 Base-Backbone interact. energy: 1.414 local terms energy: -328.867988 where: bonds (distance) C4'-P energy: -54.330 bonds (distance) P-C4' energy: -64.231 flat angles C4'-P-C4' energy: -68.672 flat angles P-C4'-P energy: -49.842 tors. eta vs tors. theta energy: -91.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -889.522298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.522298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.522298 (E_RNA) where: Base-Base interactions energy: -594.691 where: short stacking energy: -267.132 Base-Backbone interact. energy: 4.067 local terms energy: -298.898146 where: bonds (distance) C4'-P energy: -55.631 bonds (distance) P-C4' energy: -63.696 flat angles C4'-P-C4' energy: -65.321 flat angles P-C4'-P energy: -40.668 tors. eta vs tors. theta energy: -73.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -856.357652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.357652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.357652 (E_RNA) where: Base-Base interactions energy: -558.147 where: short stacking energy: -231.683 Base-Backbone interact. energy: -0.929 local terms energy: -297.281610 where: bonds (distance) C4'-P energy: -61.137 bonds (distance) P-C4' energy: -61.328 flat angles C4'-P-C4' energy: -69.765 flat angles P-C4'-P energy: -43.586 tors. eta vs tors. theta energy: -61.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -798.378646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.378646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.378646 (E_RNA) where: Base-Base interactions energy: -526.181 where: short stacking energy: -241.127 Base-Backbone interact. energy: -0.104 local terms energy: -272.094186 where: bonds (distance) C4'-P energy: -55.393 bonds (distance) P-C4' energy: -63.168 flat angles C4'-P-C4' energy: -60.590 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -58.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -780.394912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.394912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.394912 (E_RNA) where: Base-Base interactions energy: -510.095 where: short stacking energy: -232.977 Base-Backbone interact. energy: -2.460 local terms energy: -267.839625 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -66.400 flat angles P-C4'-P energy: -45.304 tors. eta vs tors. theta energy: -61.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -465.259295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.259295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.259295 (E_RNA) where: Base-Base interactions energy: -256.521 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.924 local terms energy: -207.814698 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -62.956 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -27.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -335.757426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.757426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.757426 (E_RNA) where: Base-Base interactions energy: -162.861 where: short stacking energy: -113.001 Base-Backbone interact. energy: -0.213 local terms energy: -172.683890 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -9.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -248.530948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.530948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.530948 (E_RNA) where: Base-Base interactions energy: -88.292 where: short stacking energy: -77.428 Base-Backbone interact. energy: -3.013 local terms energy: -157.226606 where: bonds (distance) C4'-P energy: -51.211 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: 15.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1087.838370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.838370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.838370 (E_RNA) where: Base-Base interactions energy: -749.667 where: short stacking energy: -314.642 Base-Backbone interact. energy: -0.742 local terms energy: -337.429654 where: bonds (distance) C4'-P energy: -59.976 bonds (distance) P-C4' energy: -66.012 flat angles C4'-P-C4' energy: -72.525 flat angles P-C4'-P energy: -45.160 tors. eta vs tors. theta energy: -93.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1084.345296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.345296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.345296 (E_RNA) where: Base-Base interactions energy: -747.178 where: short stacking energy: -320.012 Base-Backbone interact. energy: 1.655 local terms energy: -338.822385 where: bonds (distance) C4'-P energy: -62.722 bonds (distance) P-C4' energy: -65.313 flat angles C4'-P-C4' energy: -69.232 flat angles P-C4'-P energy: -49.056 tors. eta vs tors. theta energy: -92.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1045.802075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.802075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.802075 (E_RNA) where: Base-Base interactions energy: -700.885 where: short stacking energy: -322.686 Base-Backbone interact. energy: -1.206 local terms energy: -343.710847 where: bonds (distance) C4'-P energy: -66.200 bonds (distance) P-C4' energy: -67.625 flat angles C4'-P-C4' energy: -67.083 flat angles P-C4'-P energy: -45.948 tors. eta vs tors. theta energy: -96.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -880.373456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.373456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.373456 (E_RNA) where: Base-Base interactions energy: -595.829 where: short stacking energy: -265.824 Base-Backbone interact. energy: -1.646 local terms energy: -282.898059 where: bonds (distance) C4'-P energy: -62.041 bonds (distance) P-C4' energy: -61.261 flat angles C4'-P-C4' energy: -60.821 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -63.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -866.345759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.345759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.345759 (E_RNA) where: Base-Base interactions energy: -580.511 where: short stacking energy: -251.820 Base-Backbone interact. energy: 0.745 local terms energy: -286.580174 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -61.796 flat angles C4'-P-C4' energy: -65.498 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -66.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -799.846912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.846912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.846912 (E_RNA) where: Base-Base interactions energy: -513.624 where: short stacking energy: -238.983 Base-Backbone interact. energy: -1.132 local terms energy: -285.090398 where: bonds (distance) C4'-P energy: -64.783 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -55.602 flat angles P-C4'-P energy: -40.460 tors. eta vs tors. theta energy: -73.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -741.963421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.963421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.963421 (E_RNA) where: Base-Base interactions energy: -490.548 where: short stacking energy: -192.030 Base-Backbone interact. energy: 2.094 local terms energy: -253.508868 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -58.185 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -47.116 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -431.265698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.265698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.265698 (E_RNA) where: Base-Base interactions energy: -210.134 where: short stacking energy: -118.721 Base-Backbone interact. energy: -2.180 local terms energy: -218.951800 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -59.195 flat angles C4'-P-C4' energy: -62.995 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -11.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -366.904641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.904641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.904641 (E_RNA) where: Base-Base interactions energy: -188.005 where: short stacking energy: -104.885 Base-Backbone interact. energy: -0.441 local terms energy: -178.459079 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -51.960 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: 4.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -276.399196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.399196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.399196 (E_RNA) where: Base-Base interactions energy: -85.476 where: short stacking energy: -76.487 Base-Backbone interact. energy: -0.960 local terms energy: -189.962917 where: bonds (distance) C4'-P energy: -54.154 bonds (distance) P-C4' energy: -57.970 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: 5.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1091.009678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.009678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.009678 (E_RNA) where: Base-Base interactions energy: -744.871 where: short stacking energy: -299.316 Base-Backbone interact. energy: -0.752 local terms energy: -345.386054 where: bonds (distance) C4'-P energy: -66.412 bonds (distance) P-C4' energy: -69.070 flat angles C4'-P-C4' energy: -68.604 flat angles P-C4'-P energy: -47.906 tors. eta vs tors. theta energy: -93.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1075.810372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.810372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.810372 (E_RNA) where: Base-Base interactions energy: -736.791 where: short stacking energy: -304.462 Base-Backbone interact. energy: 0.466 local terms energy: -339.485574 where: bonds (distance) C4'-P energy: -62.291 bonds (distance) P-C4' energy: -62.993 flat angles C4'-P-C4' energy: -74.630 flat angles P-C4'-P energy: -50.988 tors. eta vs tors. theta energy: -88.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1039.455214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.455214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.455214 (E_RNA) where: Base-Base interactions energy: -707.183 where: short stacking energy: -319.250 Base-Backbone interact. energy: -0.470 local terms energy: -331.802370 where: bonds (distance) C4'-P energy: -62.307 bonds (distance) P-C4' energy: -61.950 flat angles C4'-P-C4' energy: -67.409 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -100.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -898.994790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.994790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.994790 (E_RNA) where: Base-Base interactions energy: -568.531 where: short stacking energy: -261.011 Base-Backbone interact. energy: -1.365 local terms energy: -329.098692 where: bonds (distance) C4'-P energy: -65.924 bonds (distance) P-C4' energy: -68.479 flat angles C4'-P-C4' energy: -74.149 flat angles P-C4'-P energy: -54.975 tors. eta vs tors. theta energy: -65.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -860.214073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.214073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.214073 (E_RNA) where: Base-Base interactions energy: -581.558 where: short stacking energy: -248.163 Base-Backbone interact. energy: 1.901 local terms energy: -280.557007 where: bonds (distance) C4'-P energy: -57.208 bonds (distance) P-C4' energy: -59.437 flat angles C4'-P-C4' energy: -63.608 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -62.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -798.202268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.202268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.202268 (E_RNA) where: Base-Base interactions energy: -534.315 where: short stacking energy: -236.782 Base-Backbone interact. energy: -1.504 local terms energy: -262.383251 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -60.518 flat angles C4'-P-C4' energy: -56.323 flat angles P-C4'-P energy: -41.482 tors. eta vs tors. theta energy: -61.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -772.901511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.901511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.901511 (E_RNA) where: Base-Base interactions energy: -510.677 where: short stacking energy: -226.917 Base-Backbone interact. energy: -0.998 local terms energy: -261.226048 where: bonds (distance) C4'-P energy: -54.553 bonds (distance) P-C4' energy: -48.826 flat angles C4'-P-C4' energy: -57.624 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -61.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -441.477765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.477765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.477765 (E_RNA) where: Base-Base interactions energy: -252.708 where: short stacking energy: -120.384 Base-Backbone interact. energy: -0.281 local terms energy: -188.488687 where: bonds (distance) C4'-P energy: -55.406 bonds (distance) P-C4' energy: -57.616 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -10.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -391.295321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.295321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.295321 (E_RNA) where: Base-Base interactions energy: -184.798 where: short stacking energy: -114.165 Base-Backbone interact. energy: -1.058 local terms energy: -205.439310 where: bonds (distance) C4'-P energy: -62.241 bonds (distance) P-C4' energy: -61.359 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -7.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -276.868703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.868703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.868703 (E_RNA) where: Base-Base interactions energy: -81.403 where: short stacking energy: -74.221 Base-Backbone interact. energy: -1.049 local terms energy: -194.417127 where: bonds (distance) C4'-P energy: -60.332 bonds (distance) P-C4' energy: -59.014 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: 3.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1074.227757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.227757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.227757 (E_RNA) where: Base-Base interactions energy: -738.555 where: short stacking energy: -310.948 Base-Backbone interact. energy: -2.725 local terms energy: -332.948166 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -58.506 flat angles C4'-P-C4' energy: -75.817 flat angles P-C4'-P energy: -53.154 tors. eta vs tors. theta energy: -87.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1058.869205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.869205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.869205 (E_RNA) where: Base-Base interactions energy: -714.156 where: short stacking energy: -307.567 Base-Backbone interact. energy: -4.138 local terms energy: -340.575904 where: bonds (distance) C4'-P energy: -68.237 bonds (distance) P-C4' energy: -62.512 flat angles C4'-P-C4' energy: -76.083 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -94.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1043.382562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.382562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.382562 (E_RNA) where: Base-Base interactions energy: -716.181 where: short stacking energy: -315.847 Base-Backbone interact. energy: -1.130 local terms energy: -326.071148 where: bonds (distance) C4'-P energy: -56.398 bonds (distance) P-C4' energy: -62.078 flat angles C4'-P-C4' energy: -68.218 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -101.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -912.991798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.991798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.991798 (E_RNA) where: Base-Base interactions energy: -599.687 where: short stacking energy: -266.857 Base-Backbone interact. energy: -2.054 local terms energy: -311.250616 where: bonds (distance) C4'-P energy: -57.330 bonds (distance) P-C4' energy: -62.036 flat angles C4'-P-C4' energy: -68.613 flat angles P-C4'-P energy: -43.652 tors. eta vs tors. theta energy: -79.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -829.123070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.123070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.123070 (E_RNA) where: Base-Base interactions energy: -551.454 where: short stacking energy: -240.268 Base-Backbone interact. energy: -1.265 local terms energy: -276.403945 where: bonds (distance) C4'-P energy: -54.976 bonds (distance) P-C4' energy: -66.393 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -66.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -803.673452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.673452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.673452 (E_RNA) where: Base-Base interactions energy: -525.957 where: short stacking energy: -235.496 Base-Backbone interact. energy: -1.811 local terms energy: -275.905619 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -59.153 flat angles C4'-P-C4' energy: -64.113 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -69.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -739.552328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.552328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.552328 (E_RNA) where: Base-Base interactions energy: -489.411 where: short stacking energy: -215.383 Base-Backbone interact. energy: -1.801 local terms energy: -248.340958 where: bonds (distance) C4'-P energy: -52.027 bonds (distance) P-C4' energy: -54.721 flat angles C4'-P-C4' energy: -58.713 flat angles P-C4'-P energy: -39.248 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -458.693302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.693302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.693302 (E_RNA) where: Base-Base interactions energy: -232.186 where: short stacking energy: -124.103 Base-Backbone interact. energy: 0.359 local terms energy: -226.866981 where: bonds (distance) C4'-P energy: -63.778 bonds (distance) P-C4' energy: -56.963 flat angles C4'-P-C4' energy: -56.019 flat angles P-C4'-P energy: -36.939 tors. eta vs tors. theta energy: -13.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -359.104872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.104872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.104872 (E_RNA) where: Base-Base interactions energy: -149.198 where: short stacking energy: -94.641 Base-Backbone interact. energy: -0.087 local terms energy: -209.819754 where: bonds (distance) C4'-P energy: -54.264 bonds (distance) P-C4' energy: -64.201 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -3.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -262.939628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.939628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.939628 (E_RNA) where: Base-Base interactions energy: -92.981 where: short stacking energy: -67.589 Base-Backbone interact. energy: -0.702 local terms energy: -169.256375 where: bonds (distance) C4'-P energy: -60.779 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: 4.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1073.029043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.029043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.029043 (E_RNA) where: Base-Base interactions energy: -735.108 where: short stacking energy: -310.884 Base-Backbone interact. energy: -0.357 local terms energy: -337.564780 where: bonds (distance) C4'-P energy: -63.174 bonds (distance) P-C4' energy: -62.725 flat angles C4'-P-C4' energy: -70.511 flat angles P-C4'-P energy: -54.230 tors. eta vs tors. theta energy: -86.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1049.296403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.296403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.296403 (E_RNA) where: Base-Base interactions energy: -710.162 where: short stacking energy: -306.762 Base-Backbone interact. energy: -1.222 local terms energy: -337.912808 where: bonds (distance) C4'-P energy: -60.217 bonds (distance) P-C4' energy: -66.025 flat angles C4'-P-C4' energy: -71.233 flat angles P-C4'-P energy: -55.507 tors. eta vs tors. theta energy: -84.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1016.804562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.804562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.804562 (E_RNA) where: Base-Base interactions energy: -690.644 where: short stacking energy: -311.322 Base-Backbone interact. energy: -2.083 local terms energy: -324.077365 where: bonds (distance) C4'-P energy: -63.321 bonds (distance) P-C4' energy: -55.887 flat angles C4'-P-C4' energy: -59.083 flat angles P-C4'-P energy: -47.921 tors. eta vs tors. theta energy: -97.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -901.955006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.955006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.955006 (E_RNA) where: Base-Base interactions energy: -606.233 where: short stacking energy: -267.500 Base-Backbone interact. energy: -1.803 local terms energy: -293.919431 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -62.386 flat angles C4'-P-C4' energy: -70.582 flat angles P-C4'-P energy: -41.026 tors. eta vs tors. theta energy: -67.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -826.137121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.137121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.137121 (E_RNA) where: Base-Base interactions energy: -554.516 where: short stacking energy: -284.093 Base-Backbone interact. energy: 0.227 local terms energy: -271.848261 where: bonds (distance) C4'-P energy: -49.456 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -57.410 flat angles P-C4'-P energy: -43.567 tors. eta vs tors. theta energy: -71.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -821.861077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.861077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.861077 (E_RNA) where: Base-Base interactions energy: -545.702 where: short stacking energy: -244.461 Base-Backbone interact. energy: -0.460 local terms energy: -275.698580 where: bonds (distance) C4'-P energy: -58.750 bonds (distance) P-C4' energy: -53.338 flat angles C4'-P-C4' energy: -60.418 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -58.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -734.774074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.774074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.774074 (E_RNA) where: Base-Base interactions energy: -487.950 where: short stacking energy: -234.835 Base-Backbone interact. energy: -0.026 local terms energy: -246.797744 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -59.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -422.098960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.098960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.098960 (E_RNA) where: Base-Base interactions energy: -236.835 where: short stacking energy: -126.266 Base-Backbone interact. energy: -0.599 local terms energy: -184.664832 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -56.222 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -9.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -368.750874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.750874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.750874 (E_RNA) where: Base-Base interactions energy: -209.383 where: short stacking energy: -124.778 Base-Backbone interact. energy: -0.404 local terms energy: -158.963954 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: 2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -266.560430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.560430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.560430 (E_RNA) where: Base-Base interactions energy: -88.988 where: short stacking energy: -88.680 Base-Backbone interact. energy: -0.224 local terms energy: -177.348878 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -55.798 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: 0.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1067.495070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.495070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.495070 (E_RNA) where: Base-Base interactions energy: -721.135 where: short stacking energy: -327.689 Base-Backbone interact. energy: 1.607 local terms energy: -347.966629 where: bonds (distance) C4'-P energy: -55.150 bonds (distance) P-C4' energy: -63.388 flat angles C4'-P-C4' energy: -78.772 flat angles P-C4'-P energy: -50.996 tors. eta vs tors. theta energy: -99.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1058.219662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.219662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.219662 (E_RNA) where: Base-Base interactions energy: -716.246 where: short stacking energy: -330.786 Base-Backbone interact. energy: -0.136 local terms energy: -341.838345 where: bonds (distance) C4'-P energy: -59.871 bonds (distance) P-C4' energy: -62.930 flat angles C4'-P-C4' energy: -71.617 flat angles P-C4'-P energy: -43.585 tors. eta vs tors. theta energy: -103.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1029.284916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.284916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.284916 (E_RNA) where: Base-Base interactions energy: -713.647 where: short stacking energy: -302.525 Base-Backbone interact. energy: -2.882 local terms energy: -312.755285 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -64.689 flat angles C4'-P-C4' energy: -67.922 flat angles P-C4'-P energy: -53.560 tors. eta vs tors. theta energy: -81.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -890.462760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.462760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.462760 (E_RNA) where: Base-Base interactions energy: -589.015 where: short stacking energy: -252.280 Base-Backbone interact. energy: -3.828 local terms energy: -297.620552 where: bonds (distance) C4'-P energy: -58.331 bonds (distance) P-C4' energy: -67.583 flat angles C4'-P-C4' energy: -66.723 flat angles P-C4'-P energy: -44.427 tors. eta vs tors. theta energy: -60.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -846.640891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.640891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.640891 (E_RNA) where: Base-Base interactions energy: -543.272 where: short stacking energy: -244.402 Base-Backbone interact. energy: -0.791 local terms energy: -302.577631 where: bonds (distance) C4'-P energy: -60.721 bonds (distance) P-C4' energy: -64.358 flat angles C4'-P-C4' energy: -66.996 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -73.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -835.400358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.400358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.400358 (E_RNA) where: Base-Base interactions energy: -569.227 where: short stacking energy: -249.910 Base-Backbone interact. energy: 0.492 local terms energy: -266.665217 where: bonds (distance) C4'-P energy: -58.562 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -59.291 flat angles P-C4'-P energy: -36.618 tors. eta vs tors. theta energy: -67.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -741.983206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.983206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.983206 (E_RNA) where: Base-Base interactions energy: -502.191 where: short stacking energy: -243.968 Base-Backbone interact. energy: 0.089 local terms energy: -239.880779 where: bonds (distance) C4'-P energy: -52.757 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -57.899 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -60.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -405.614851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.614851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.614851 (E_RNA) where: Base-Base interactions energy: -196.096 where: short stacking energy: -119.849 Base-Backbone interact. energy: -0.850 local terms energy: -208.668370 where: bonds (distance) C4'-P energy: -49.019 bonds (distance) P-C4' energy: -63.587 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -13.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -395.643641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.643641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.643641 (E_RNA) where: Base-Base interactions energy: -219.088 where: short stacking energy: -94.796 Base-Backbone interact. energy: 0.298 local terms energy: -176.853826 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -64.777 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -0.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -260.809334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.809334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.809334 (E_RNA) where: Base-Base interactions energy: -92.508 where: short stacking energy: -93.129 Base-Backbone interact. energy: 0.509 local terms energy: -168.810415 where: bonds (distance) C4'-P energy: -52.531 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: 8.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1108.718415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.718415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.718415 (E_RNA) where: Base-Base interactions energy: -761.509 where: short stacking energy: -329.712 Base-Backbone interact. energy: -1.100 local terms energy: -346.108944 where: bonds (distance) C4'-P energy: -63.851 bonds (distance) P-C4' energy: -61.390 flat angles C4'-P-C4' energy: -80.512 flat angles P-C4'-P energy: -48.995 tors. eta vs tors. theta energy: -91.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1061.025828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.025828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.025828 (E_RNA) where: Base-Base interactions energy: -708.165 where: short stacking energy: -328.950 Base-Backbone interact. energy: 1.973 local terms energy: -354.833978 where: bonds (distance) C4'-P energy: -63.086 bonds (distance) P-C4' energy: -69.542 flat angles C4'-P-C4' energy: -72.698 flat angles P-C4'-P energy: -49.472 tors. eta vs tors. theta energy: -100.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1059.650882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.650882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.650882 (E_RNA) where: Base-Base interactions energy: -717.922 where: short stacking energy: -313.747 Base-Backbone interact. energy: -3.059 local terms energy: -338.669621 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -76.247 flat angles C4'-P-C4' energy: -75.947 flat angles P-C4'-P energy: -46.275 tors. eta vs tors. theta energy: -90.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -884.185608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.185608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.185608 (E_RNA) where: Base-Base interactions energy: -579.300 where: short stacking energy: -247.068 Base-Backbone interact. energy: -2.200 local terms energy: -302.685765 where: bonds (distance) C4'-P energy: -57.105 bonds (distance) P-C4' energy: -62.368 flat angles C4'-P-C4' energy: -74.659 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -67.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -889.351150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.351150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.351150 (E_RNA) where: Base-Base interactions energy: -606.073 where: short stacking energy: -267.680 Base-Backbone interact. energy: -0.916 local terms energy: -282.362634 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -61.332 flat angles C4'-P-C4' energy: -63.127 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -75.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -801.067546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.067546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.067546 (E_RNA) where: Base-Base interactions energy: -525.839 where: short stacking energy: -240.189 Base-Backbone interact. energy: 3.097 local terms energy: -278.325253 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -63.851 flat angles C4'-P-C4' energy: -59.531 flat angles P-C4'-P energy: -41.984 tors. eta vs tors. theta energy: -65.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -763.949744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.949744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.949744 (E_RNA) where: Base-Base interactions energy: -493.543 where: short stacking energy: -238.789 Base-Backbone interact. energy: -2.228 local terms energy: -268.178071 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -56.051 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -46.320 tors. eta vs tors. theta energy: -64.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -421.900849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.900849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.900849 (E_RNA) where: Base-Base interactions energy: -225.991 where: short stacking energy: -135.575 Base-Backbone interact. energy: -0.599 local terms energy: -195.310702 where: bonds (distance) C4'-P energy: -51.967 bonds (distance) P-C4' energy: -55.617 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -2.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -371.950615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.950615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.950615 (E_RNA) where: Base-Base interactions energy: -182.085 where: short stacking energy: -92.763 Base-Backbone interact. energy: -1.227 local terms energy: -188.638798 where: bonds (distance) C4'-P energy: -54.904 bonds (distance) P-C4' energy: -54.334 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: 2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -294.195843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.195843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.195843 (E_RNA) where: Base-Base interactions energy: -112.122 where: short stacking energy: -80.647 Base-Backbone interact. energy: -0.924 local terms energy: -181.150213 where: bonds (distance) C4'-P energy: -58.742 bonds (distance) P-C4' energy: -52.986 flat angles C4'-P-C4' energy: -48.306 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: 7.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1079.913836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.913836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.913836 (E_RNA) where: Base-Base interactions energy: -747.786 where: short stacking energy: -318.595 Base-Backbone interact. energy: -0.534 local terms energy: -331.594726 where: bonds (distance) C4'-P energy: -59.033 bonds (distance) P-C4' energy: -60.668 flat angles C4'-P-C4' energy: -66.339 flat angles P-C4'-P energy: -46.739 tors. eta vs tors. theta energy: -98.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1086.307589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.307589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.307589 (E_RNA) where: Base-Base interactions energy: -719.803 where: short stacking energy: -344.661 Base-Backbone interact. energy: -1.123 local terms energy: -365.381227 where: bonds (distance) C4'-P energy: -60.453 bonds (distance) P-C4' energy: -64.876 flat angles C4'-P-C4' energy: -79.925 flat angles P-C4'-P energy: -52.668 tors. eta vs tors. theta energy: -107.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1046.954070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.954070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.954070 (E_RNA) where: Base-Base interactions energy: -720.895 where: short stacking energy: -311.570 Base-Backbone interact. energy: -1.769 local terms energy: -324.289728 where: bonds (distance) C4'-P energy: -60.546 bonds (distance) P-C4' energy: -61.399 flat angles C4'-P-C4' energy: -70.452 flat angles P-C4'-P energy: -45.197 tors. eta vs tors. theta energy: -86.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -923.057782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.057782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.057782 (E_RNA) where: Base-Base interactions energy: -611.267 where: short stacking energy: -282.558 Base-Backbone interact. energy: -0.726 local terms energy: -311.064662 where: bonds (distance) C4'-P energy: -62.819 bonds (distance) P-C4' energy: -62.421 flat angles C4'-P-C4' energy: -64.634 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -84.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -879.357326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.357326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.357326 (E_RNA) where: Base-Base interactions energy: -580.926 where: short stacking energy: -263.073 Base-Backbone interact. energy: -1.327 local terms energy: -297.104825 where: bonds (distance) C4'-P energy: -53.373 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -66.541 flat angles P-C4'-P energy: -45.586 tors. eta vs tors. theta energy: -79.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -786.142485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.142485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.142485 (E_RNA) where: Base-Base interactions energy: -499.476 where: short stacking energy: -250.185 Base-Backbone interact. energy: -0.642 local terms energy: -286.023961 where: bonds (distance) C4'-P energy: -60.624 bonds (distance) P-C4' energy: -52.267 flat angles C4'-P-C4' energy: -61.922 flat angles P-C4'-P energy: -41.673 tors. eta vs tors. theta energy: -69.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -710.592849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.592849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.592849 (E_RNA) where: Base-Base interactions energy: -481.464 where: short stacking energy: -219.019 Base-Backbone interact. energy: -0.859 local terms energy: -228.269738 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -56.435 flat angles C4'-P-C4' energy: -53.943 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -425.191423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.191423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.191423 (E_RNA) where: Base-Base interactions energy: -204.295 where: short stacking energy: -109.450 Base-Backbone interact. energy: -0.222 local terms energy: -220.674895 where: bonds (distance) C4'-P energy: -54.690 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -56.965 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -315.918205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.918205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.918205 (E_RNA) where: Base-Base interactions energy: -144.984 where: short stacking energy: -88.689 Base-Backbone interact. energy: -2.215 local terms energy: -168.720044 where: bonds (distance) C4'-P energy: -51.601 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: 14.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -260.201902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.201902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.201902 (E_RNA) where: Base-Base interactions energy: -99.014 where: short stacking energy: -75.906 Base-Backbone interact. energy: 4.731 local terms energy: -165.918619 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -56.699 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: 13.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1088.943273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.943273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.943273 (E_RNA) where: Base-Base interactions energy: -731.767 where: short stacking energy: -331.144 Base-Backbone interact. energy: -0.615 local terms energy: -356.560447 where: bonds (distance) C4'-P energy: -63.747 bonds (distance) P-C4' energy: -63.370 flat angles C4'-P-C4' energy: -62.589 flat angles P-C4'-P energy: -55.698 tors. eta vs tors. theta energy: -111.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1071.799992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.799992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.799992 (E_RNA) where: Base-Base interactions energy: -725.802 where: short stacking energy: -308.240 Base-Backbone interact. energy: -2.398 local terms energy: -343.600146 where: bonds (distance) C4'-P energy: -64.197 bonds (distance) P-C4' energy: -61.921 flat angles C4'-P-C4' energy: -68.829 flat angles P-C4'-P energy: -51.867 tors. eta vs tors. theta energy: -96.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1047.832987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.832987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.832987 (E_RNA) where: Base-Base interactions energy: -731.777 where: short stacking energy: -306.391 Base-Backbone interact. energy: -0.645 local terms energy: -315.410875 where: bonds (distance) C4'-P energy: -59.487 bonds (distance) P-C4' energy: -58.432 flat angles C4'-P-C4' energy: -66.427 flat angles P-C4'-P energy: -48.194 tors. eta vs tors. theta energy: -82.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -910.614841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.614841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.614841 (E_RNA) where: Base-Base interactions energy: -608.192 where: short stacking energy: -265.209 Base-Backbone interact. energy: -1.894 local terms energy: -300.528722 where: bonds (distance) C4'-P energy: -63.141 bonds (distance) P-C4' energy: -65.359 flat angles C4'-P-C4' energy: -60.936 flat angles P-C4'-P energy: -43.129 tors. eta vs tors. theta energy: -67.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -892.736204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.736204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.736204 (E_RNA) where: Base-Base interactions energy: -577.351 where: short stacking energy: -252.592 Base-Backbone interact. energy: -2.095 local terms energy: -313.291110 where: bonds (distance) C4'-P energy: -63.231 bonds (distance) P-C4' energy: -63.868 flat angles C4'-P-C4' energy: -69.933 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -74.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -786.319264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.319264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.319264 (E_RNA) where: Base-Base interactions energy: -498.673 where: short stacking energy: -229.166 Base-Backbone interact. energy: -1.251 local terms energy: -286.394656 where: bonds (distance) C4'-P energy: -58.452 bonds (distance) P-C4' energy: -61.820 flat angles C4'-P-C4' energy: -63.878 flat angles P-C4'-P energy: -41.617 tors. eta vs tors. theta energy: -60.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -715.778995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.778995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.778995 (E_RNA) where: Base-Base interactions energy: -461.412 where: short stacking energy: -214.751 Base-Backbone interact. energy: -0.377 local terms energy: -253.990561 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -53.198 flat angles C4'-P-C4' energy: -66.630 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -63.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -423.082339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.082339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.082339 (E_RNA) where: Base-Base interactions energy: -212.971 where: short stacking energy: -140.926 Base-Backbone interact. energy: -1.597 local terms energy: -208.513819 where: bonds (distance) C4'-P energy: -52.981 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -57.053 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -20.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -330.181863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.181863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.181863 (E_RNA) where: Base-Base interactions energy: -150.007 where: short stacking energy: -93.245 Base-Backbone interact. energy: -2.476 local terms energy: -177.698877 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -61.238 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -255.327124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.327124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.327124 (E_RNA) where: Base-Base interactions energy: -91.152 where: short stacking energy: -82.628 Base-Backbone interact. energy: -1.300 local terms energy: -162.875687 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -58.915 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: 1.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1107.299853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.299853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.299853 (E_RNA) where: Base-Base interactions energy: -739.561 where: short stacking energy: -326.760 Base-Backbone interact. energy: -1.288 local terms energy: -366.450477 where: bonds (distance) C4'-P energy: -76.532 bonds (distance) P-C4' energy: -69.552 flat angles C4'-P-C4' energy: -68.555 flat angles P-C4'-P energy: -47.363 tors. eta vs tors. theta energy: -104.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1094.216947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.216947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.216947 (E_RNA) where: Base-Base interactions energy: -749.217 where: short stacking energy: -310.636 Base-Backbone interact. energy: -0.378 local terms energy: -344.621890 where: bonds (distance) C4'-P energy: -68.071 bonds (distance) P-C4' energy: -62.107 flat angles C4'-P-C4' energy: -68.670 flat angles P-C4'-P energy: -46.406 tors. eta vs tors. theta energy: -99.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1043.618931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.618931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.618931 (E_RNA) where: Base-Base interactions energy: -723.405 where: short stacking energy: -289.960 Base-Backbone interact. energy: -2.434 local terms energy: -317.780110 where: bonds (distance) C4'-P energy: -61.436 bonds (distance) P-C4' energy: -53.303 flat angles C4'-P-C4' energy: -74.825 flat angles P-C4'-P energy: -42.684 tors. eta vs tors. theta energy: -85.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -942.153355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.153355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.153355 (E_RNA) where: Base-Base interactions energy: -640.983 where: short stacking energy: -265.586 Base-Backbone interact. energy: -0.169 local terms energy: -301.001250 where: bonds (distance) C4'-P energy: -53.009 bonds (distance) P-C4' energy: -70.342 flat angles C4'-P-C4' energy: -67.249 flat angles P-C4'-P energy: -38.849 tors. eta vs tors. theta energy: -71.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -891.691163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.691163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.691163 (E_RNA) where: Base-Base interactions energy: -599.022 where: short stacking energy: -269.156 Base-Backbone interact. energy: -0.913 local terms energy: -291.755579 where: bonds (distance) C4'-P energy: -58.956 bonds (distance) P-C4' energy: -51.708 flat angles C4'-P-C4' energy: -69.389 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -75.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -769.847083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.847083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.847083 (E_RNA) where: Base-Base interactions energy: -497.192 where: short stacking energy: -228.736 Base-Backbone interact. energy: -1.079 local terms energy: -271.576187 where: bonds (distance) C4'-P energy: -49.757 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -59.350 flat angles P-C4'-P energy: -48.642 tors. eta vs tors. theta energy: -63.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -711.148394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.148394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.148394 (E_RNA) where: Base-Base interactions energy: -456.056 where: short stacking energy: -209.494 Base-Backbone interact. energy: -0.964 local terms energy: -254.127918 where: bonds (distance) C4'-P energy: -54.214 bonds (distance) P-C4' energy: -58.477 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -404.048705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.048705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.048705 (E_RNA) where: Base-Base interactions energy: -189.737 where: short stacking energy: -128.940 Base-Backbone interact. energy: -1.394 local terms energy: -212.917351 where: bonds (distance) C4'-P energy: -54.235 bonds (distance) P-C4' energy: -59.185 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -19.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -315.497455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.497455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.497455 (E_RNA) where: Base-Base interactions energy: -131.521 where: short stacking energy: -81.681 Base-Backbone interact. energy: -0.031 local terms energy: -183.945221 where: bonds (distance) C4'-P energy: -59.508 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: 2.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -305.329694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.329694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.329694 (E_RNA) where: Base-Base interactions energy: -135.901 where: short stacking energy: -96.124 Base-Backbone interact. energy: 1.358 local terms energy: -170.786728 where: bonds (distance) C4'-P energy: -63.514 bonds (distance) P-C4' energy: -51.462 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: 8.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1127.966705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.966705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.966705 (E_RNA) where: Base-Base interactions energy: -774.910 where: short stacking energy: -322.822 Base-Backbone interact. energy: -1.031 local terms energy: -352.025202 where: bonds (distance) C4'-P energy: -64.632 bonds (distance) P-C4' energy: -65.927 flat angles C4'-P-C4' energy: -72.673 flat angles P-C4'-P energy: -45.284 tors. eta vs tors. theta energy: -103.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1072.250591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.250591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.250591 (E_RNA) where: Base-Base interactions energy: -721.456 where: short stacking energy: -347.720 Base-Backbone interact. energy: -0.447 local terms energy: -350.348108 where: bonds (distance) C4'-P energy: -62.029 bonds (distance) P-C4' energy: -62.792 flat angles C4'-P-C4' energy: -70.477 flat angles P-C4'-P energy: -44.206 tors. eta vs tors. theta energy: -110.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1026.706714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.706714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.706714 (E_RNA) where: Base-Base interactions energy: -716.776 where: short stacking energy: -287.205 Base-Backbone interact. energy: -1.865 local terms energy: -308.065093 where: bonds (distance) C4'-P energy: -64.741 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -60.732 flat angles P-C4'-P energy: -50.520 tors. eta vs tors. theta energy: -79.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -938.806839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.806839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.806839 (E_RNA) where: Base-Base interactions energy: -644.437 where: short stacking energy: -283.372 Base-Backbone interact. energy: -2.498 local terms energy: -291.872350 where: bonds (distance) C4'-P energy: -53.449 bonds (distance) P-C4' energy: -65.540 flat angles C4'-P-C4' energy: -63.005 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -71.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -894.158652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.158652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.158652 (E_RNA) where: Base-Base interactions energy: -604.540 where: short stacking energy: -270.337 Base-Backbone interact. energy: 1.378 local terms energy: -290.996199 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -63.350 flat angles C4'-P-C4' energy: -72.561 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -76.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -797.927396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.927396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.927396 (E_RNA) where: Base-Base interactions energy: -522.147 where: short stacking energy: -252.639 Base-Backbone interact. energy: -2.998 local terms energy: -272.781761 where: bonds (distance) C4'-P energy: -52.284 bonds (distance) P-C4' energy: -60.663 flat angles C4'-P-C4' energy: -61.551 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -69.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -675.014096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.014096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.014096 (E_RNA) where: Base-Base interactions energy: -446.094 where: short stacking energy: -196.945 Base-Backbone interact. energy: -1.755 local terms energy: -227.164856 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -57.705 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -390.414335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.414335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.414335 (E_RNA) where: Base-Base interactions energy: -184.541 where: short stacking energy: -101.907 Base-Backbone interact. energy: 1.866 local terms energy: -207.738949 where: bonds (distance) C4'-P energy: -54.340 bonds (distance) P-C4' energy: -58.476 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -5.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -342.863555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.863555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.863555 (E_RNA) where: Base-Base interactions energy: -149.721 where: short stacking energy: -115.759 Base-Backbone interact. energy: 2.243 local terms energy: -195.386131 where: bonds (distance) C4'-P energy: -63.927 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -40.581 tors. eta vs tors. theta energy: 4.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -277.507982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.507982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.507982 (E_RNA) where: Base-Base interactions energy: -120.947 where: short stacking energy: -85.569 Base-Backbone interact. energy: -0.952 local terms energy: -155.609259 where: bonds (distance) C4'-P energy: -52.878 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: 7.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1108.754932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.754932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.754932 (E_RNA) where: Base-Base interactions energy: -763.930 where: short stacking energy: -320.283 Base-Backbone interact. energy: -0.586 local terms energy: -344.239238 where: bonds (distance) C4'-P energy: -65.458 bonds (distance) P-C4' energy: -66.522 flat angles C4'-P-C4' energy: -71.058 flat angles P-C4'-P energy: -40.413 tors. eta vs tors. theta energy: -100.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1099.673524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.673524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.673524 (E_RNA) where: Base-Base interactions energy: -733.620 where: short stacking energy: -340.113 Base-Backbone interact. energy: -1.241 local terms energy: -364.812285 where: bonds (distance) C4'-P energy: -63.514 bonds (distance) P-C4' energy: -65.439 flat angles C4'-P-C4' energy: -71.333 flat angles P-C4'-P energy: -55.947 tors. eta vs tors. theta energy: -108.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1044.086422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.086422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.086422 (E_RNA) where: Base-Base interactions energy: -713.293 where: short stacking energy: -298.940 Base-Backbone interact. energy: -1.383 local terms energy: -329.410623 where: bonds (distance) C4'-P energy: -61.668 bonds (distance) P-C4' energy: -59.909 flat angles C4'-P-C4' energy: -75.656 flat angles P-C4'-P energy: -41.047 tors. eta vs tors. theta energy: -91.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -894.428256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.428256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.428256 (E_RNA) where: Base-Base interactions energy: -604.311 where: short stacking energy: -255.180 Base-Backbone interact. energy: -1.797 local terms energy: -288.320157 where: bonds (distance) C4'-P energy: -61.277 bonds (distance) P-C4' energy: -61.974 flat angles C4'-P-C4' energy: -55.165 flat angles P-C4'-P energy: -43.861 tors. eta vs tors. theta energy: -66.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -870.312542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.312542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.312542 (E_RNA) where: Base-Base interactions energy: -589.432 where: short stacking energy: -263.883 Base-Backbone interact. energy: 0.737 local terms energy: -281.618104 where: bonds (distance) C4'-P energy: -61.281 bonds (distance) P-C4' energy: -56.971 flat angles C4'-P-C4' energy: -57.377 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -70.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -809.068408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.068408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.068408 (E_RNA) where: Base-Base interactions energy: -520.723 where: short stacking energy: -233.771 Base-Backbone interact. energy: -0.353 local terms energy: -287.992290 where: bonds (distance) C4'-P energy: -55.479 bonds (distance) P-C4' energy: -65.183 flat angles C4'-P-C4' energy: -63.408 flat angles P-C4'-P energy: -38.586 tors. eta vs tors. theta energy: -65.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -691.491152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.491152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.491152 (E_RNA) where: Base-Base interactions energy: -432.544 where: short stacking energy: -197.775 Base-Backbone interact. energy: -1.820 local terms energy: -257.127423 where: bonds (distance) C4'-P energy: -60.266 bonds (distance) P-C4' energy: -55.957 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -45.448 tors. eta vs tors. theta energy: -42.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -350.058753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.058753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.058753 (E_RNA) where: Base-Base interactions energy: -135.507 where: short stacking energy: -91.577 Base-Backbone interact. energy: -1.821 local terms energy: -212.730232 where: bonds (distance) C4'-P energy: -66.857 bonds (distance) P-C4' energy: -64.136 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -3.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -356.131313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.131313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.131313 (E_RNA) where: Base-Base interactions energy: -169.846 where: short stacking energy: -114.651 Base-Backbone interact. energy: 2.063 local terms energy: -188.348412 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -2.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -266.668967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.668967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.668967 (E_RNA) where: Base-Base interactions energy: -88.768 where: short stacking energy: -76.756 Base-Backbone interact. energy: -1.248 local terms energy: -176.652942 where: bonds (distance) C4'-P energy: -59.360 bonds (distance) P-C4' energy: -62.849 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: 8.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1098.630446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.630446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.630446 (E_RNA) where: Base-Base interactions energy: -723.103 where: short stacking energy: -316.051 Base-Backbone interact. energy: -2.371 local terms energy: -373.156156 where: bonds (distance) C4'-P energy: -78.826 bonds (distance) P-C4' energy: -72.313 flat angles C4'-P-C4' energy: -72.007 flat angles P-C4'-P energy: -52.388 tors. eta vs tors. theta energy: -97.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1087.527233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.527233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.527233 (E_RNA) where: Base-Base interactions energy: -731.708 where: short stacking energy: -341.907 Base-Backbone interact. energy: -1.615 local terms energy: -354.204377 where: bonds (distance) C4'-P energy: -63.329 bonds (distance) P-C4' energy: -60.305 flat angles C4'-P-C4' energy: -71.441 flat angles P-C4'-P energy: -53.661 tors. eta vs tors. theta energy: -105.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1038.374267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.374267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.374267 (E_RNA) where: Base-Base interactions energy: -725.648 where: short stacking energy: -303.040 Base-Backbone interact. energy: -1.535 local terms energy: -311.190928 where: bonds (distance) C4'-P energy: -58.711 bonds (distance) P-C4' energy: -59.446 flat angles C4'-P-C4' energy: -67.887 flat angles P-C4'-P energy: -41.379 tors. eta vs tors. theta energy: -83.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -937.110998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.110998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.110998 (E_RNA) where: Base-Base interactions energy: -629.078 where: short stacking energy: -291.934 Base-Backbone interact. energy: -2.321 local terms energy: -305.712563 where: bonds (distance) C4'-P energy: -58.644 bonds (distance) P-C4' energy: -59.235 flat angles C4'-P-C4' energy: -60.648 flat angles P-C4'-P energy: -48.345 tors. eta vs tors. theta energy: -78.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -890.476660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.476660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.476660 (E_RNA) where: Base-Base interactions energy: -588.141 where: short stacking energy: -251.162 Base-Backbone interact. energy: -0.835 local terms energy: -301.500644 where: bonds (distance) C4'-P energy: -65.819 bonds (distance) P-C4' energy: -60.134 flat angles C4'-P-C4' energy: -68.746 flat angles P-C4'-P energy: -39.650 tors. eta vs tors. theta energy: -67.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -796.479197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.479197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.479197 (E_RNA) where: Base-Base interactions energy: -514.087 where: short stacking energy: -237.723 Base-Backbone interact. energy: 1.792 local terms energy: -284.184365 where: bonds (distance) C4'-P energy: -56.859 bonds (distance) P-C4' energy: -64.579 flat angles C4'-P-C4' energy: -60.932 flat angles P-C4'-P energy: -43.745 tors. eta vs tors. theta energy: -58.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -697.631886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.631886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.631886 (E_RNA) where: Base-Base interactions energy: -454.881 where: short stacking energy: -217.547 Base-Backbone interact. energy: 1.829 local terms energy: -244.579140 where: bonds (distance) C4'-P energy: -48.133 bonds (distance) P-C4' energy: -52.972 flat angles C4'-P-C4' energy: -56.850 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -53.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -302.909471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.909471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.909471 (E_RNA) where: Base-Base interactions energy: -130.852 where: short stacking energy: -79.757 Base-Backbone interact. energy: -2.677 local terms energy: -169.380574 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -53.433 flat angles C4'-P-C4' energy: -44.900 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: 11.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -417.253748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.253748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.253748 (E_RNA) where: Base-Base interactions energy: -224.683 where: short stacking energy: -116.360 Base-Backbone interact. energy: -0.460 local terms energy: -192.110125 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -57.797 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -17.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -279.265630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.265630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.265630 (E_RNA) where: Base-Base interactions energy: -95.748 where: short stacking energy: -74.845 Base-Backbone interact. energy: 1.540 local terms energy: -185.057033 where: bonds (distance) C4'-P energy: -57.463 bonds (distance) P-C4' energy: -55.625 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: 12.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1087.058768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.058768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.058768 (E_RNA) where: Base-Base interactions energy: -746.450 where: short stacking energy: -325.143 Base-Backbone interact. energy: -0.345 local terms energy: -340.263480 where: bonds (distance) C4'-P energy: -64.571 bonds (distance) P-C4' energy: -65.403 flat angles C4'-P-C4' energy: -73.579 flat angles P-C4'-P energy: -46.634 tors. eta vs tors. theta energy: -90.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1072.000256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.000256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.000256 (E_RNA) where: Base-Base interactions energy: -726.932 where: short stacking energy: -335.912 Base-Backbone interact. energy: -0.170 local terms energy: -344.899035 where: bonds (distance) C4'-P energy: -57.162 bonds (distance) P-C4' energy: -55.500 flat angles C4'-P-C4' energy: -69.000 flat angles P-C4'-P energy: -53.748 tors. eta vs tors. theta energy: -109.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1026.748886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.748886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.748886 (E_RNA) where: Base-Base interactions energy: -711.019 where: short stacking energy: -297.221 Base-Backbone interact. energy: 0.392 local terms energy: -316.121692 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -69.085 flat angles C4'-P-C4' energy: -68.453 flat angles P-C4'-P energy: -43.395 tors. eta vs tors. theta energy: -87.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -994.738040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.738040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.738040 (E_RNA) where: Base-Base interactions energy: -683.420 where: short stacking energy: -289.846 Base-Backbone interact. energy: 0.276 local terms energy: -311.594663 where: bonds (distance) C4'-P energy: -53.512 bonds (distance) P-C4' energy: -58.234 flat angles C4'-P-C4' energy: -70.778 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -92.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -875.129367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.129367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.129367 (E_RNA) where: Base-Base interactions energy: -583.119 where: short stacking energy: -255.320 Base-Backbone interact. energy: -1.179 local terms energy: -290.831685 where: bonds (distance) C4'-P energy: -58.315 bonds (distance) P-C4' energy: -52.403 flat angles C4'-P-C4' energy: -73.891 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -66.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -784.800472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.800472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.800472 (E_RNA) where: Base-Base interactions energy: -512.886 where: short stacking energy: -248.747 Base-Backbone interact. energy: -0.336 local terms energy: -271.578833 where: bonds (distance) C4'-P energy: -63.325 bonds (distance) P-C4' energy: -55.100 flat angles C4'-P-C4' energy: -61.627 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -60.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -731.336788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.336788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.336788 (E_RNA) where: Base-Base interactions energy: -482.612 where: short stacking energy: -218.984 Base-Backbone interact. energy: 1.859 local terms energy: -250.583985 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -69.566 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -52.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -445.142745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.142745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.142745 (E_RNA) where: Base-Base interactions energy: -262.591 where: short stacking energy: -124.818 Base-Backbone interact. energy: -1.532 local terms energy: -181.018781 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -51.104 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -8.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -307.477229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.477229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.477229 (E_RNA) where: Base-Base interactions energy: -125.678 where: short stacking energy: -80.789 Base-Backbone interact. energy: -2.544 local terms energy: -179.254843 where: bonds (distance) C4'-P energy: -53.129 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: 5.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -259.629757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.629757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.629757 (E_RNA) where: Base-Base interactions energy: -86.295 where: short stacking energy: -76.167 Base-Backbone interact. energy: 2.940 local terms energy: -176.274719 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -57.153 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -37.513 tors. eta vs tors. theta energy: 7.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1080.190602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.190602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.190602 (E_RNA) where: Base-Base interactions energy: -758.814 where: short stacking energy: -312.588 Base-Backbone interact. energy: -0.830 local terms energy: -320.546665 where: bonds (distance) C4'-P energy: -58.353 bonds (distance) P-C4' energy: -66.745 flat angles C4'-P-C4' energy: -61.233 flat angles P-C4'-P energy: -40.274 tors. eta vs tors. theta energy: -93.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1082.212925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.212925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.212925 (E_RNA) where: Base-Base interactions energy: -724.643 where: short stacking energy: -325.516 Base-Backbone interact. energy: -0.427 local terms energy: -357.143647 where: bonds (distance) C4'-P energy: -58.622 bonds (distance) P-C4' energy: -64.020 flat angles C4'-P-C4' energy: -74.349 flat angles P-C4'-P energy: -55.670 tors. eta vs tors. theta energy: -104.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1022.202887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.202887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.202887 (E_RNA) where: Base-Base interactions energy: -696.964 where: short stacking energy: -291.819 Base-Backbone interact. energy: 1.604 local terms energy: -326.842022 where: bonds (distance) C4'-P energy: -66.310 bonds (distance) P-C4' energy: -52.079 flat angles C4'-P-C4' energy: -71.309 flat angles P-C4'-P energy: -45.305 tors. eta vs tors. theta energy: -91.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -983.899383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.899383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.899383 (E_RNA) where: Base-Base interactions energy: -671.229 where: short stacking energy: -298.393 Base-Backbone interact. energy: 2.684 local terms energy: -315.355131 where: bonds (distance) C4'-P energy: -55.786 bonds (distance) P-C4' energy: -63.344 flat angles C4'-P-C4' energy: -59.787 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -91.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -894.683357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.683357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.683357 (E_RNA) where: Base-Base interactions energy: -596.747 where: short stacking energy: -257.196 Base-Backbone interact. energy: 0.915 local terms energy: -298.851813 where: bonds (distance) C4'-P energy: -61.272 bonds (distance) P-C4' energy: -61.696 flat angles C4'-P-C4' energy: -60.164 flat angles P-C4'-P energy: -47.075 tors. eta vs tors. theta energy: -68.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -745.329525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.329525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.329525 (E_RNA) where: Base-Base interactions energy: -479.450 where: short stacking energy: -231.932 Base-Backbone interact. energy: 0.575 local terms energy: -266.454020 where: bonds (distance) C4'-P energy: -56.764 bonds (distance) P-C4' energy: -58.967 flat angles C4'-P-C4' energy: -61.965 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -706.915032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.915032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.915032 (E_RNA) where: Base-Base interactions energy: -464.479 where: short stacking energy: -213.333 Base-Backbone interact. energy: -1.130 local terms energy: -241.305107 where: bonds (distance) C4'-P energy: -57.300 bonds (distance) P-C4' energy: -51.686 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -424.298267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.298267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.298267 (E_RNA) where: Base-Base interactions energy: -238.484 where: short stacking energy: -123.124 Base-Backbone interact. energy: 1.588 local terms energy: -187.402243 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -57.647 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -10.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -348.473797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.473797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.473797 (E_RNA) where: Base-Base interactions energy: -161.903 where: short stacking energy: -82.366 Base-Backbone interact. energy: -1.854 local terms energy: -184.716062 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -61.877 flat angles C4'-P-C4' energy: -56.260 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: 0.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -262.566326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.566326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.566326 (E_RNA) where: Base-Base interactions energy: -100.024 where: short stacking energy: -80.309 Base-Backbone interact. energy: 1.337 local terms energy: -163.879501 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -51.713 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: 12.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1094.645527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.645527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.645527 (E_RNA) where: Base-Base interactions energy: -754.895 where: short stacking energy: -325.074 Base-Backbone interact. energy: -1.085 local terms energy: -338.665359 where: bonds (distance) C4'-P energy: -59.826 bonds (distance) P-C4' energy: -65.196 flat angles C4'-P-C4' energy: -64.425 flat angles P-C4'-P energy: -50.223 tors. eta vs tors. theta energy: -98.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1066.874568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.874568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.874568 (E_RNA) where: Base-Base interactions energy: -715.778 where: short stacking energy: -322.149 Base-Backbone interact. energy: -1.092 local terms energy: -350.003968 where: bonds (distance) C4'-P energy: -58.546 bonds (distance) P-C4' energy: -58.323 flat angles C4'-P-C4' energy: -75.189 flat angles P-C4'-P energy: -53.721 tors. eta vs tors. theta energy: -104.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1029.981595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.981595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.981595 (E_RNA) where: Base-Base interactions energy: -701.297 where: short stacking energy: -300.609 Base-Backbone interact. energy: -0.588 local terms energy: -328.096762 where: bonds (distance) C4'-P energy: -58.184 bonds (distance) P-C4' energy: -62.183 flat angles C4'-P-C4' energy: -71.735 flat angles P-C4'-P energy: -41.009 tors. eta vs tors. theta energy: -94.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -975.020081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.020081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.020081 (E_RNA) where: Base-Base interactions energy: -669.008 where: short stacking energy: -295.173 Base-Backbone interact. energy: -0.775 local terms energy: -305.236796 where: bonds (distance) C4'-P energy: -61.612 bonds (distance) P-C4' energy: -61.136 flat angles C4'-P-C4' energy: -62.629 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -80.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -870.652620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.652620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.652620 (E_RNA) where: Base-Base interactions energy: -587.309 where: short stacking energy: -249.347 Base-Backbone interact. energy: 2.423 local terms energy: -285.766611 where: bonds (distance) C4'-P energy: -59.674 bonds (distance) P-C4' energy: -54.965 flat angles C4'-P-C4' energy: -63.265 flat angles P-C4'-P energy: -43.102 tors. eta vs tors. theta energy: -64.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -767.614243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.614243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.614243 (E_RNA) where: Base-Base interactions energy: -494.230 where: short stacking energy: -210.114 Base-Backbone interact. energy: -0.306 local terms energy: -273.078262 where: bonds (distance) C4'-P energy: -59.546 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -72.574 flat angles P-C4'-P energy: -42.856 tors. eta vs tors. theta energy: -52.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -749.890533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.890533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.890533 (E_RNA) where: Base-Base interactions energy: -482.774 where: short stacking energy: -213.873 Base-Backbone interact. energy: 0.795 local terms energy: -267.911540 where: bonds (distance) C4'-P energy: -58.988 bonds (distance) P-C4' energy: -58.366 flat angles C4'-P-C4' energy: -59.819 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -469.170078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.170078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.170078 (E_RNA) where: Base-Base interactions energy: -253.106 where: short stacking energy: -141.121 Base-Backbone interact. energy: 0.085 local terms energy: -216.148959 where: bonds (distance) C4'-P energy: -53.196 bonds (distance) P-C4' energy: -57.059 flat angles C4'-P-C4' energy: -52.555 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -19.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -337.747386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.747386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.747386 (E_RNA) where: Base-Base interactions energy: -159.906 where: short stacking energy: -89.096 Base-Backbone interact. energy: -0.285 local terms energy: -177.556076 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -60.602 flat angles C4'-P-C4' energy: -47.842 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: 2.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -271.985510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.985510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.985510 (E_RNA) where: Base-Base interactions energy: -93.881 where: short stacking energy: -87.382 Base-Backbone interact. energy: -0.427 local terms energy: -177.677936 where: bonds (distance) C4'-P energy: -60.859 bonds (distance) P-C4' energy: -62.325 flat angles C4'-P-C4' energy: -40.009 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: 5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1115.066326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.066326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.066326 (E_RNA) where: Base-Base interactions energy: -758.349 where: short stacking energy: -342.121 Base-Backbone interact. energy: 0.145 local terms energy: -356.862349 where: bonds (distance) C4'-P energy: -71.766 bonds (distance) P-C4' energy: -56.762 flat angles C4'-P-C4' energy: -75.578 flat angles P-C4'-P energy: -46.095 tors. eta vs tors. theta energy: -106.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1047.649328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.649328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.649328 (E_RNA) where: Base-Base interactions energy: -713.385 where: short stacking energy: -307.819 Base-Backbone interact. energy: -1.066 local terms energy: -333.198342 where: bonds (distance) C4'-P energy: -66.279 bonds (distance) P-C4' energy: -58.763 flat angles C4'-P-C4' energy: -65.078 flat angles P-C4'-P energy: -44.698 tors. eta vs tors. theta energy: -98.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1013.317106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.317106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.317106 (E_RNA) where: Base-Base interactions energy: -691.339 where: short stacking energy: -289.405 Base-Backbone interact. energy: -0.700 local terms energy: -321.277579 where: bonds (distance) C4'-P energy: -62.178 bonds (distance) P-C4' energy: -65.130 flat angles C4'-P-C4' energy: -75.652 flat angles P-C4'-P energy: -34.660 tors. eta vs tors. theta energy: -83.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -995.250060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.250060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.250060 (E_RNA) where: Base-Base interactions energy: -685.983 where: short stacking energy: -274.052 Base-Backbone interact. energy: -0.848 local terms energy: -308.418728 where: bonds (distance) C4'-P energy: -61.443 bonds (distance) P-C4' energy: -59.102 flat angles C4'-P-C4' energy: -67.394 flat angles P-C4'-P energy: -39.140 tors. eta vs tors. theta energy: -81.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -907.390884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.390884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.390884 (E_RNA) where: Base-Base interactions energy: -599.271 where: short stacking energy: -248.140 Base-Backbone interact. energy: 0.236 local terms energy: -308.355962 where: bonds (distance) C4'-P energy: -57.966 bonds (distance) P-C4' energy: -55.868 flat angles C4'-P-C4' energy: -68.152 flat angles P-C4'-P energy: -56.953 tors. eta vs tors. theta energy: -69.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -775.537401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.537401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.537401 (E_RNA) where: Base-Base interactions energy: -510.689 where: short stacking energy: -243.355 Base-Backbone interact. energy: -0.745 local terms energy: -264.103189 where: bonds (distance) C4'-P energy: -49.970 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -67.575 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -59.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -741.723211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.723211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.723211 (E_RNA) where: Base-Base interactions energy: -467.106 where: short stacking energy: -217.210 Base-Backbone interact. energy: 1.628 local terms energy: -276.245663 where: bonds (distance) C4'-P energy: -58.185 bonds (distance) P-C4' energy: -60.980 flat angles C4'-P-C4' energy: -60.028 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -57.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -453.042428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.042428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.042428 (E_RNA) where: Base-Base interactions energy: -241.489 where: short stacking energy: -138.468 Base-Backbone interact. energy: -0.876 local terms energy: -210.677616 where: bonds (distance) C4'-P energy: -55.766 bonds (distance) P-C4' energy: -55.182 flat angles C4'-P-C4' energy: -53.728 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -14.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -299.619126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.619126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.619126 (E_RNA) where: Base-Base interactions energy: -105.286 where: short stacking energy: -83.238 Base-Backbone interact. energy: 1.527 local terms energy: -195.860112 where: bonds (distance) C4'-P energy: -58.184 bonds (distance) P-C4' energy: -57.240 flat angles C4'-P-C4' energy: -52.927 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: 5.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -255.372084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.372084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.372084 (E_RNA) where: Base-Base interactions energy: -83.142 where: short stacking energy: -64.166 Base-Backbone interact. energy: -1.785 local terms energy: -170.445424 where: bonds (distance) C4'-P energy: -62.250 bonds (distance) P-C4' energy: -62.129 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: 9.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1088.935844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.935844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.935844 (E_RNA) where: Base-Base interactions energy: -754.477 where: short stacking energy: -328.318 Base-Backbone interact. energy: -0.466 local terms energy: -333.992765 where: bonds (distance) C4'-P energy: -56.646 bonds (distance) P-C4' energy: -57.092 flat angles C4'-P-C4' energy: -68.196 flat angles P-C4'-P energy: -51.176 tors. eta vs tors. theta energy: -100.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1078.506227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.506227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.506227 (E_RNA) where: Base-Base interactions energy: -737.297 where: short stacking energy: -327.878 Base-Backbone interact. energy: -2.023 local terms energy: -339.186044 where: bonds (distance) C4'-P energy: -61.486 bonds (distance) P-C4' energy: -64.989 flat angles C4'-P-C4' energy: -65.797 flat angles P-C4'-P energy: -48.372 tors. eta vs tors. theta energy: -98.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1030.999266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.999266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.999266 (E_RNA) where: Base-Base interactions energy: -706.377 where: short stacking energy: -302.921 Base-Backbone interact. energy: -0.278 local terms energy: -324.343381 where: bonds (distance) C4'-P energy: -60.829 bonds (distance) P-C4' energy: -57.078 flat angles C4'-P-C4' energy: -66.711 flat angles P-C4'-P energy: -52.446 tors. eta vs tors. theta energy: -87.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -989.094869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.094869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.094869 (E_RNA) where: Base-Base interactions energy: -684.941 where: short stacking energy: -301.922 Base-Backbone interact. energy: -3.124 local terms energy: -301.029991 where: bonds (distance) C4'-P energy: -61.884 bonds (distance) P-C4' energy: -58.371 flat angles C4'-P-C4' energy: -60.545 flat angles P-C4'-P energy: -39.929 tors. eta vs tors. theta energy: -80.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -844.417724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.417724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.417724 (E_RNA) where: Base-Base interactions energy: -574.925 where: short stacking energy: -247.679 Base-Backbone interact. energy: -0.457 local terms energy: -269.035773 where: bonds (distance) C4'-P energy: -54.977 bonds (distance) P-C4' energy: -58.897 flat angles C4'-P-C4' energy: -63.067 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -59.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -806.545549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.545549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.545549 (E_RNA) where: Base-Base interactions energy: -518.790 where: short stacking energy: -222.979 Base-Backbone interact. energy: -0.435 local terms energy: -287.320577 where: bonds (distance) C4'-P energy: -56.901 bonds (distance) P-C4' energy: -61.591 flat angles C4'-P-C4' energy: -66.505 flat angles P-C4'-P energy: -44.940 tors. eta vs tors. theta energy: -57.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -728.196047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.196047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.196047 (E_RNA) where: Base-Base interactions energy: -488.379 where: short stacking energy: -236.323 Base-Backbone interact. energy: -1.590 local terms energy: -238.226591 where: bonds (distance) C4'-P energy: -53.564 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -59.767 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -55.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -436.270959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.270959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.270959 (E_RNA) where: Base-Base interactions energy: -248.211 where: short stacking energy: -121.648 Base-Backbone interact. energy: -1.263 local terms energy: -186.796556 where: bonds (distance) C4'-P energy: -64.745 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -8.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -302.330712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.330712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.330712 (E_RNA) where: Base-Base interactions energy: -108.187 where: short stacking energy: -92.953 Base-Backbone interact. energy: -0.527 local terms energy: -193.616570 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -58.487 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -10.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -272.669561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.669561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.669561 (E_RNA) where: Base-Base interactions energy: -82.003 where: short stacking energy: -74.134 Base-Backbone interact. energy: -1.309 local terms energy: -189.357060 where: bonds (distance) C4'-P energy: -51.520 bonds (distance) P-C4' energy: -56.633 flat angles C4'-P-C4' energy: -55.110 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: 2.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1092.543632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.543632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.543632 (E_RNA) where: Base-Base interactions energy: -747.488 where: short stacking energy: -318.987 Base-Backbone interact. energy: -0.868 local terms energy: -344.187296 where: bonds (distance) C4'-P energy: -62.160 bonds (distance) P-C4' energy: -68.856 flat angles C4'-P-C4' energy: -70.072 flat angles P-C4'-P energy: -39.872 tors. eta vs tors. theta energy: -103.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1094.725210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.725210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.725210 (E_RNA) where: Base-Base interactions energy: -764.997 where: short stacking energy: -333.369 Base-Backbone interact. energy: -0.451 local terms energy: -329.276643 where: bonds (distance) C4'-P energy: -54.754 bonds (distance) P-C4' energy: -66.020 flat angles C4'-P-C4' energy: -69.038 flat angles P-C4'-P energy: -45.800 tors. eta vs tors. theta energy: -93.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1033.698756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.698756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.698756 (E_RNA) where: Base-Base interactions energy: -711.986 where: short stacking energy: -315.282 Base-Backbone interact. energy: -1.761 local terms energy: -319.951835 where: bonds (distance) C4'-P energy: -54.503 bonds (distance) P-C4' energy: -56.278 flat angles C4'-P-C4' energy: -69.315 flat angles P-C4'-P energy: -53.257 tors. eta vs tors. theta energy: -86.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1005.597586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.597586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.597586 (E_RNA) where: Base-Base interactions energy: -686.281 where: short stacking energy: -307.908 Base-Backbone interact. energy: 0.113 local terms energy: -319.429427 where: bonds (distance) C4'-P energy: -62.089 bonds (distance) P-C4' energy: -51.830 flat angles C4'-P-C4' energy: -71.241 flat angles P-C4'-P energy: -43.393 tors. eta vs tors. theta energy: -90.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -862.834389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.834389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.834389 (E_RNA) where: Base-Base interactions energy: -558.576 where: short stacking energy: -255.113 Base-Backbone interact. energy: -0.852 local terms energy: -303.405922 where: bonds (distance) C4'-P energy: -58.233 bonds (distance) P-C4' energy: -68.936 flat angles C4'-P-C4' energy: -67.557 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -73.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -795.250266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.250266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.250266 (E_RNA) where: Base-Base interactions energy: -534.055 where: short stacking energy: -237.027 Base-Backbone interact. energy: -1.220 local terms energy: -259.975287 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -53.504 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -45.625 tors. eta vs tors. theta energy: -58.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -735.447775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.447775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.447775 (E_RNA) where: Base-Base interactions energy: -475.901 where: short stacking energy: -236.902 Base-Backbone interact. energy: 0.052 local terms energy: -259.598523 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -60.268 flat angles P-C4'-P energy: -38.403 tors. eta vs tors. theta energy: -62.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -425.471288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.471288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.471288 (E_RNA) where: Base-Base interactions energy: -233.269 where: short stacking energy: -136.877 Base-Backbone interact. energy: -0.466 local terms energy: -191.736466 where: bonds (distance) C4'-P energy: -47.121 bonds (distance) P-C4' energy: -59.853 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -15.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -298.316355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.316355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.316355 (E_RNA) where: Base-Base interactions energy: -118.775 where: short stacking energy: -73.345 Base-Backbone interact. energy: -2.888 local terms energy: -176.653440 where: bonds (distance) C4'-P energy: -47.862 bonds (distance) P-C4' energy: -59.594 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: 5.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -262.569644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.569644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.569644 (E_RNA) where: Base-Base interactions energy: -108.327 where: short stacking energy: -61.033 Base-Backbone interact. energy: 5.047 local terms energy: -159.289662 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -59.947 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: 16.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1095.585186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.585186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.585186 (E_RNA) where: Base-Base interactions energy: -737.124 where: short stacking energy: -331.360 Base-Backbone interact. energy: 0.077 local terms energy: -358.538658 where: bonds (distance) C4'-P energy: -66.453 bonds (distance) P-C4' energy: -63.023 flat angles C4'-P-C4' energy: -75.990 flat angles P-C4'-P energy: -49.893 tors. eta vs tors. theta energy: -103.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1078.329004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.329004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.329004 (E_RNA) where: Base-Base interactions energy: -744.628 where: short stacking energy: -326.761 Base-Backbone interact. energy: -0.695 local terms energy: -333.005319 where: bonds (distance) C4'-P energy: -58.511 bonds (distance) P-C4' energy: -60.384 flat angles C4'-P-C4' energy: -67.864 flat angles P-C4'-P energy: -49.158 tors. eta vs tors. theta energy: -97.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1037.982064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.982064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.982064 (E_RNA) where: Base-Base interactions energy: -707.298 where: short stacking energy: -314.839 Base-Backbone interact. energy: -0.393 local terms energy: -330.291045 where: bonds (distance) C4'-P energy: -59.790 bonds (distance) P-C4' energy: -71.777 flat angles C4'-P-C4' energy: -68.276 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -91.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1014.699294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.699294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.699294 (E_RNA) where: Base-Base interactions energy: -682.314 where: short stacking energy: -312.451 Base-Backbone interact. energy: -1.472 local terms energy: -330.913369 where: bonds (distance) C4'-P energy: -67.616 bonds (distance) P-C4' energy: -65.306 flat angles C4'-P-C4' energy: -70.377 flat angles P-C4'-P energy: -45.948 tors. eta vs tors. theta energy: -81.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -863.508169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.508169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.508169 (E_RNA) where: Base-Base interactions energy: -570.457 where: short stacking energy: -240.095 Base-Backbone interact. energy: 2.893 local terms energy: -295.943827 where: bonds (distance) C4'-P energy: -66.847 bonds (distance) P-C4' energy: -55.939 flat angles C4'-P-C4' energy: -64.367 flat angles P-C4'-P energy: -40.559 tors. eta vs tors. theta energy: -68.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -802.293408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.293408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.293408 (E_RNA) where: Base-Base interactions energy: -526.139 where: short stacking energy: -243.064 Base-Backbone interact. energy: 0.706 local terms energy: -276.860002 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -59.850 flat angles C4'-P-C4' energy: -65.532 flat angles P-C4'-P energy: -43.163 tors. eta vs tors. theta energy: -61.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -725.930572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.930572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.930572 (E_RNA) where: Base-Base interactions energy: -470.479 where: short stacking energy: -208.549 Base-Backbone interact. energy: -0.687 local terms energy: -254.764211 where: bonds (distance) C4'-P energy: -49.414 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -61.155 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -438.626468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.626468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.626468 (E_RNA) where: Base-Base interactions energy: -244.872 where: short stacking energy: -130.026 Base-Backbone interact. energy: -1.574 local terms energy: -192.180643 where: bonds (distance) C4'-P energy: -52.812 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -10.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -275.537953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.537953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.537953 (E_RNA) where: Base-Base interactions energy: -108.614 where: short stacking energy: -98.759 Base-Backbone interact. energy: 1.432 local terms energy: -168.355748 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: 2.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -314.257844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.257844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.257844 (E_RNA) where: Base-Base interactions energy: -144.814 where: short stacking energy: -92.622 Base-Backbone interact. energy: 0.147 local terms energy: -169.590780 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -56.917 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: 2.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1082.265128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.265128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.265128 (E_RNA) where: Base-Base interactions energy: -750.258 where: short stacking energy: -314.387 Base-Backbone interact. energy: 0.230 local terms energy: -332.237904 where: bonds (distance) C4'-P energy: -57.882 bonds (distance) P-C4' energy: -62.911 flat angles C4'-P-C4' energy: -70.968 flat angles P-C4'-P energy: -39.419 tors. eta vs tors. theta energy: -101.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1081.350827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.350827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.350827 (E_RNA) where: Base-Base interactions energy: -748.404 where: short stacking energy: -335.724 Base-Backbone interact. energy: -1.708 local terms energy: -331.238851 where: bonds (distance) C4'-P energy: -56.889 bonds (distance) P-C4' energy: -55.623 flat angles C4'-P-C4' energy: -69.779 flat angles P-C4'-P energy: -44.702 tors. eta vs tors. theta energy: -104.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1046.054619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.054619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.054619 (E_RNA) where: Base-Base interactions energy: -722.905 where: short stacking energy: -331.149 Base-Backbone interact. energy: -0.418 local terms energy: -322.732219 where: bonds (distance) C4'-P energy: -58.799 bonds (distance) P-C4' energy: -59.630 flat angles C4'-P-C4' energy: -70.774 flat angles P-C4'-P energy: -43.078 tors. eta vs tors. theta energy: -90.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -998.108973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.108973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.108973 (E_RNA) where: Base-Base interactions energy: -697.001 where: short stacking energy: -289.902 Base-Backbone interact. energy: -1.885 local terms energy: -299.222727 where: bonds (distance) C4'-P energy: -53.624 bonds (distance) P-C4' energy: -62.067 flat angles C4'-P-C4' energy: -64.138 flat angles P-C4'-P energy: -38.763 tors. eta vs tors. theta energy: -80.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -870.533773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.533773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.533773 (E_RNA) where: Base-Base interactions energy: -584.587 where: short stacking energy: -246.333 Base-Backbone interact. energy: -1.941 local terms energy: -284.004981 where: bonds (distance) C4'-P energy: -57.763 bonds (distance) P-C4' energy: -61.369 flat angles C4'-P-C4' energy: -63.567 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -65.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -816.502314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.502314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.502314 (E_RNA) where: Base-Base interactions energy: -531.623 where: short stacking energy: -258.242 Base-Backbone interact. energy: -1.143 local terms energy: -283.736420 where: bonds (distance) C4'-P energy: -54.326 bonds (distance) P-C4' energy: -60.755 flat angles C4'-P-C4' energy: -67.775 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -62.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -734.642036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.642036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.642036 (E_RNA) where: Base-Base interactions energy: -483.036 where: short stacking energy: -226.626 Base-Backbone interact. energy: -0.797 local terms energy: -250.808687 where: bonds (distance) C4'-P energy: -58.082 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -59.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -465.736213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.736213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.736213 (E_RNA) where: Base-Base interactions energy: -250.162 where: short stacking energy: -140.435 Base-Backbone interact. energy: -0.677 local terms energy: -214.897774 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -67.029 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -16.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -289.468583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.468583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.468583 (E_RNA) where: Base-Base interactions energy: -106.262 where: short stacking energy: -83.408 Base-Backbone interact. energy: -1.936 local terms energy: -181.271071 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -59.203 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: 7.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -253.814686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.814686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.814686 (E_RNA) where: Base-Base interactions energy: -77.784 where: short stacking energy: -76.791 Base-Backbone interact. energy: -1.023 local terms energy: -175.006905 where: bonds (distance) C4'-P energy: -53.490 bonds (distance) P-C4' energy: -60.117 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: 13.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1080.275870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.275870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.275870 (E_RNA) where: Base-Base interactions energy: -746.131 where: short stacking energy: -323.631 Base-Backbone interact. energy: -1.614 local terms energy: -332.531405 where: bonds (distance) C4'-P energy: -62.558 bonds (distance) P-C4' energy: -57.373 flat angles C4'-P-C4' energy: -62.823 flat angles P-C4'-P energy: -55.160 tors. eta vs tors. theta energy: -94.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1076.240587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.240587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.240587 (E_RNA) where: Base-Base interactions energy: -733.875 where: short stacking energy: -333.781 Base-Backbone interact. energy: -2.222 local terms energy: -340.143376 where: bonds (distance) C4'-P energy: -65.384 bonds (distance) P-C4' energy: -57.199 flat angles C4'-P-C4' energy: -67.186 flat angles P-C4'-P energy: -49.482 tors. eta vs tors. theta energy: -100.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1018.777269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.777269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.777269 (E_RNA) where: Base-Base interactions energy: -682.827 where: short stacking energy: -314.028 Base-Backbone interact. energy: -1.895 local terms energy: -334.055030 where: bonds (distance) C4'-P energy: -65.634 bonds (distance) P-C4' energy: -59.976 flat angles C4'-P-C4' energy: -76.261 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -92.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1011.134798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.134798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.134798 (E_RNA) where: Base-Base interactions energy: -691.372 where: short stacking energy: -295.169 Base-Backbone interact. energy: -1.355 local terms energy: -318.407589 where: bonds (distance) C4'-P energy: -60.715 bonds (distance) P-C4' energy: -59.543 flat angles C4'-P-C4' energy: -68.360 flat angles P-C4'-P energy: -44.029 tors. eta vs tors. theta energy: -85.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -904.898103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.898103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.898103 (E_RNA) where: Base-Base interactions energy: -592.728 where: short stacking energy: -258.852 Base-Backbone interact. energy: -1.187 local terms energy: -310.982296 where: bonds (distance) C4'-P energy: -62.829 bonds (distance) P-C4' energy: -63.072 flat angles C4'-P-C4' energy: -70.699 flat angles P-C4'-P energy: -43.860 tors. eta vs tors. theta energy: -70.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -768.453814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.453814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.453814 (E_RNA) where: Base-Base interactions energy: -517.627 where: short stacking energy: -212.413 Base-Backbone interact. energy: -0.671 local terms energy: -250.155606 where: bonds (distance) C4'-P energy: -58.683 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -61.328 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -727.834850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.834850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.834850 (E_RNA) where: Base-Base interactions energy: -456.561 where: short stacking energy: -220.623 Base-Backbone interact. energy: -3.709 local terms energy: -267.565035 where: bonds (distance) C4'-P energy: -52.498 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -53.274 tors. eta vs tors. theta energy: -56.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -482.729259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.729259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.729259 (E_RNA) where: Base-Base interactions energy: -266.449 where: short stacking energy: -144.787 Base-Backbone interact. energy: -0.130 local terms energy: -216.150944 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -57.123 flat angles C4'-P-C4' energy: -54.384 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -345.183638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.183638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.183638 (E_RNA) where: Base-Base interactions energy: -155.155 where: short stacking energy: -89.565 Base-Backbone interact. energy: -2.101 local terms energy: -187.927954 where: bonds (distance) C4'-P energy: -58.311 bonds (distance) P-C4' energy: -57.718 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -261.014896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.014896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.014896 (E_RNA) where: Base-Base interactions energy: -89.973 where: short stacking energy: -72.508 Base-Backbone interact. energy: 4.869 local terms energy: -175.910214 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -65.939 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: 14.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1100.083832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.083832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.083832 (E_RNA) where: Base-Base interactions energy: -748.736 where: short stacking energy: -325.751 Base-Backbone interact. energy: -1.467 local terms energy: -349.880720 where: bonds (distance) C4'-P energy: -58.805 bonds (distance) P-C4' energy: -63.627 flat angles C4'-P-C4' energy: -76.629 flat angles P-C4'-P energy: -49.573 tors. eta vs tors. theta energy: -101.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1076.457311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.457311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.457311 (E_RNA) where: Base-Base interactions energy: -714.483 where: short stacking energy: -320.526 Base-Backbone interact. energy: -0.712 local terms energy: -361.263163 where: bonds (distance) C4'-P energy: -70.449 bonds (distance) P-C4' energy: -65.261 flat angles C4'-P-C4' energy: -76.168 flat angles P-C4'-P energy: -47.639 tors. eta vs tors. theta energy: -101.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1050.014196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.014196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.014196 (E_RNA) where: Base-Base interactions energy: -724.142 where: short stacking energy: -312.540 Base-Backbone interact. energy: 0.156 local terms energy: -326.028403 where: bonds (distance) C4'-P energy: -64.610 bonds (distance) P-C4' energy: -58.699 flat angles C4'-P-C4' energy: -64.095 flat angles P-C4'-P energy: -45.659 tors. eta vs tors. theta energy: -92.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1004.106747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.106747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.106747 (E_RNA) where: Base-Base interactions energy: -679.033 where: short stacking energy: -297.311 Base-Backbone interact. energy: 1.403 local terms energy: -326.476614 where: bonds (distance) C4'-P energy: -64.647 bonds (distance) P-C4' energy: -61.084 flat angles C4'-P-C4' energy: -61.256 flat angles P-C4'-P energy: -49.664 tors. eta vs tors. theta energy: -89.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -872.833361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.833361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.833361 (E_RNA) where: Base-Base interactions energy: -590.676 where: short stacking energy: -274.847 Base-Backbone interact. energy: -1.341 local terms energy: -280.816455 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -61.270 flat angles C4'-P-C4' energy: -62.078 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -71.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -796.058466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.058466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.058466 (E_RNA) where: Base-Base interactions energy: -518.039 where: short stacking energy: -239.833 Base-Backbone interact. energy: -0.362 local terms energy: -277.656485 where: bonds (distance) C4'-P energy: -54.381 bonds (distance) P-C4' energy: -56.488 flat angles C4'-P-C4' energy: -63.067 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -70.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -694.635676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.635676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.635676 (E_RNA) where: Base-Base interactions energy: -432.867 where: short stacking energy: -203.130 Base-Backbone interact. energy: -1.331 local terms energy: -260.437732 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -68.418 flat angles C4'-P-C4' energy: -60.875 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -486.255984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.255984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.255984 (E_RNA) where: Base-Base interactions energy: -266.367 where: short stacking energy: -147.115 Base-Backbone interact. energy: -1.398 local terms energy: -218.490995 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -60.775 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -27.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -343.266759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.266759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.266759 (E_RNA) where: Base-Base interactions energy: -151.535 where: short stacking energy: -92.313 Base-Backbone interact. energy: -0.421 local terms energy: -191.311000 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -54.673 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -8.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -297.435130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.435130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.435130 (E_RNA) where: Base-Base interactions energy: -123.702 where: short stacking energy: -92.542 Base-Backbone interact. energy: -0.079 local terms energy: -173.654509 where: bonds (distance) C4'-P energy: -51.472 bonds (distance) P-C4' energy: -55.569 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: 8.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1103.034303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.034303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.034303 (E_RNA) where: Base-Base interactions energy: -740.408 where: short stacking energy: -325.358 Base-Backbone interact. energy: -1.407 local terms energy: -361.219523 where: bonds (distance) C4'-P energy: -64.845 bonds (distance) P-C4' energy: -63.430 flat angles C4'-P-C4' energy: -78.816 flat angles P-C4'-P energy: -45.214 tors. eta vs tors. theta energy: -108.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1068.031184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.031184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.031184 (E_RNA) where: Base-Base interactions energy: -726.633 where: short stacking energy: -328.895 Base-Backbone interact. energy: -0.177 local terms energy: -341.221023 where: bonds (distance) C4'-P energy: -64.629 bonds (distance) P-C4' energy: -63.241 flat angles C4'-P-C4' energy: -69.095 flat angles P-C4'-P energy: -45.517 tors. eta vs tors. theta energy: -98.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1036.126434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.126434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.126434 (E_RNA) where: Base-Base interactions energy: -712.587 where: short stacking energy: -306.145 Base-Backbone interact. energy: 0.474 local terms energy: -324.013464 where: bonds (distance) C4'-P energy: -55.561 bonds (distance) P-C4' energy: -60.607 flat angles C4'-P-C4' energy: -67.874 flat angles P-C4'-P energy: -49.988 tors. eta vs tors. theta energy: -89.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -993.692657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.692657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.692657 (E_RNA) where: Base-Base interactions energy: -669.441 where: short stacking energy: -288.237 Base-Backbone interact. energy: 0.123 local terms energy: -324.374520 where: bonds (distance) C4'-P energy: -60.614 bonds (distance) P-C4' energy: -54.530 flat angles C4'-P-C4' energy: -74.042 flat angles P-C4'-P energy: -45.763 tors. eta vs tors. theta energy: -89.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -885.894645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.894645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.894645 (E_RNA) where: Base-Base interactions energy: -582.213 where: short stacking energy: -270.013 Base-Backbone interact. energy: -1.137 local terms energy: -302.544950 where: bonds (distance) C4'-P energy: -53.958 bonds (distance) P-C4' energy: -62.815 flat angles C4'-P-C4' energy: -70.134 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -76.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -744.624030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.624030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.624030 (E_RNA) where: Base-Base interactions energy: -485.178 where: short stacking energy: -233.451 Base-Backbone interact. energy: -1.678 local terms energy: -257.768010 where: bonds (distance) C4'-P energy: -56.542 bonds (distance) P-C4' energy: -64.650 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -46.184 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -737.043022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.043022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.043022 (E_RNA) where: Base-Base interactions energy: -480.189 where: short stacking energy: -226.885 Base-Backbone interact. energy: -1.349 local terms energy: -255.505082 where: bonds (distance) C4'-P energy: -47.514 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -58.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -462.113016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.113016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.113016 (E_RNA) where: Base-Base interactions energy: -244.598 where: short stacking energy: -150.354 Base-Backbone interact. energy: -0.348 local terms energy: -217.167218 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -56.562 flat angles C4'-P-C4' energy: -60.371 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -29.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -399.245668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.245668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.245668 (E_RNA) where: Base-Base interactions energy: -194.748 where: short stacking energy: -123.729 Base-Backbone interact. energy: 0.601 local terms energy: -205.099124 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -63.606 flat angles C4'-P-C4' energy: -53.836 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -365.421715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.421715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.421715 (E_RNA) where: Base-Base interactions energy: -190.356 where: short stacking energy: -102.431 Base-Backbone interact. energy: -0.187 local terms energy: -174.878256 where: bonds (distance) C4'-P energy: -54.356 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: 8.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1111.742567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.742567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.742567 (E_RNA) where: Base-Base interactions energy: -752.306 where: short stacking energy: -343.614 Base-Backbone interact. energy: -1.261 local terms energy: -358.174845 where: bonds (distance) C4'-P energy: -63.339 bonds (distance) P-C4' energy: -70.513 flat angles C4'-P-C4' energy: -73.407 flat angles P-C4'-P energy: -42.455 tors. eta vs tors. theta energy: -108.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1059.491753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.491753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.491753 (E_RNA) where: Base-Base interactions energy: -729.428 where: short stacking energy: -325.550 Base-Backbone interact. energy: -1.159 local terms energy: -328.904679 where: bonds (distance) C4'-P energy: -61.417 bonds (distance) P-C4' energy: -56.794 flat angles C4'-P-C4' energy: -70.269 flat angles P-C4'-P energy: -46.806 tors. eta vs tors. theta energy: -93.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1039.787290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.787290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.787290 (E_RNA) where: Base-Base interactions energy: -704.521 where: short stacking energy: -311.817 Base-Backbone interact. energy: -0.896 local terms energy: -334.369473 where: bonds (distance) C4'-P energy: -57.288 bonds (distance) P-C4' energy: -66.918 flat angles C4'-P-C4' energy: -75.392 flat angles P-C4'-P energy: -43.798 tors. eta vs tors. theta energy: -90.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1028.153345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.153345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.153345 (E_RNA) where: Base-Base interactions energy: -708.002 where: short stacking energy: -296.503 Base-Backbone interact. energy: -1.148 local terms energy: -319.003360 where: bonds (distance) C4'-P energy: -62.024 bonds (distance) P-C4' energy: -56.701 flat angles C4'-P-C4' energy: -71.179 flat angles P-C4'-P energy: -48.368 tors. eta vs tors. theta energy: -80.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -873.113931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.113931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.113931 (E_RNA) where: Base-Base interactions energy: -584.251 where: short stacking energy: -263.144 Base-Backbone interact. energy: -1.151 local terms energy: -287.712314 where: bonds (distance) C4'-P energy: -58.546 bonds (distance) P-C4' energy: -58.249 flat angles C4'-P-C4' energy: -60.497 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -71.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -769.380720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.380720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.380720 (E_RNA) where: Base-Base interactions energy: -493.514 where: short stacking energy: -248.491 Base-Backbone interact. energy: 0.663 local terms energy: -276.530640 where: bonds (distance) C4'-P energy: -61.099 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -62.587 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -62.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -715.526040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.526040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.526040 (E_RNA) where: Base-Base interactions energy: -448.695 where: short stacking energy: -205.201 Base-Backbone interact. energy: -0.148 local terms energy: -266.682913 where: bonds (distance) C4'-P energy: -54.845 bonds (distance) P-C4' energy: -57.282 flat angles C4'-P-C4' energy: -57.177 flat angles P-C4'-P energy: -38.316 tors. eta vs tors. theta energy: -59.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -446.637962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.637962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.637962 (E_RNA) where: Base-Base interactions energy: -238.639 where: short stacking energy: -111.703 Base-Backbone interact. energy: -0.962 local terms energy: -207.036504 where: bonds (distance) C4'-P energy: -55.696 bonds (distance) P-C4' energy: -58.307 flat angles C4'-P-C4' energy: -53.336 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -17.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -438.361999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.361999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.361999 (E_RNA) where: Base-Base interactions energy: -240.498 where: short stacking energy: -120.605 Base-Backbone interact. energy: -1.642 local terms energy: -196.222309 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -55.443 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -12.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -335.454727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.454727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.454727 (E_RNA) where: Base-Base interactions energy: -155.865 where: short stacking energy: -89.854 Base-Backbone interact. energy: -0.989 local terms energy: -178.601143 where: bonds (distance) C4'-P energy: -57.166 bonds (distance) P-C4' energy: -58.968 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: 2.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1103.251961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.251961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.251961 (E_RNA) where: Base-Base interactions energy: -734.500 where: short stacking energy: -330.904 Base-Backbone interact. energy: -1.076 local terms energy: -367.676611 where: bonds (distance) C4'-P energy: -65.956 bonds (distance) P-C4' energy: -66.236 flat angles C4'-P-C4' energy: -77.047 flat angles P-C4'-P energy: -52.024 tors. eta vs tors. theta energy: -106.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1081.877705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.877705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.877705 (E_RNA) where: Base-Base interactions energy: -732.613 where: short stacking energy: -313.302 Base-Backbone interact. energy: -0.881 local terms energy: -348.383445 where: bonds (distance) C4'-P energy: -67.741 bonds (distance) P-C4' energy: -62.487 flat angles C4'-P-C4' energy: -74.196 flat angles P-C4'-P energy: -40.121 tors. eta vs tors. theta energy: -103.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1039.578777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.578777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.578777 (E_RNA) where: Base-Base interactions energy: -704.535 where: short stacking energy: -307.462 Base-Backbone interact. energy: -2.169 local terms energy: -332.875660 where: bonds (distance) C4'-P energy: -55.558 bonds (distance) P-C4' energy: -65.162 flat angles C4'-P-C4' energy: -78.311 flat angles P-C4'-P energy: -41.879 tors. eta vs tors. theta energy: -91.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -999.776609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.776609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.776609 (E_RNA) where: Base-Base interactions energy: -685.139 where: short stacking energy: -295.803 Base-Backbone interact. energy: 0.531 local terms energy: -315.169141 where: bonds (distance) C4'-P energy: -53.217 bonds (distance) P-C4' energy: -61.251 flat angles C4'-P-C4' energy: -69.704 flat angles P-C4'-P energy: -45.746 tors. eta vs tors. theta energy: -85.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -878.382616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.382616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.382616 (E_RNA) where: Base-Base interactions energy: -589.261 where: short stacking energy: -255.153 Base-Backbone interact. energy: 1.377 local terms energy: -290.498127 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -63.865 flat angles C4'-P-C4' energy: -73.435 flat angles P-C4'-P energy: -42.308 tors. eta vs tors. theta energy: -74.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -754.442256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.442256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.442256 (E_RNA) where: Base-Base interactions energy: -482.852 where: short stacking energy: -229.417 Base-Backbone interact. energy: -1.671 local terms energy: -269.919406 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -61.107 flat angles C4'-P-C4' energy: -58.031 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -61.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -679.211787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.211787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.211787 (E_RNA) where: Base-Base interactions energy: -412.387 where: short stacking energy: -197.243 Base-Backbone interact. energy: -1.209 local terms energy: -265.615456 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -61.096 flat angles C4'-P-C4' energy: -64.054 flat angles P-C4'-P energy: -47.475 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -437.172722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.172722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.172722 (E_RNA) where: Base-Base interactions energy: -248.979 where: short stacking energy: -124.305 Base-Backbone interact. energy: -2.286 local terms energy: -185.908655 where: bonds (distance) C4'-P energy: -49.231 bonds (distance) P-C4' energy: -54.124 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -3.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -453.077067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.077067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.077067 (E_RNA) where: Base-Base interactions energy: -261.486 where: short stacking energy: -153.810 Base-Backbone interact. energy: -1.940 local terms energy: -189.650609 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -63.368 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -19.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -275.111559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.111559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.111559 (E_RNA) where: Base-Base interactions energy: -126.950 where: short stacking energy: -82.178 Base-Backbone interact. energy: 0.324 local terms energy: -148.485286 where: bonds (distance) C4'-P energy: -55.530 bonds (distance) P-C4' energy: -52.610 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: 8.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1106.645471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.645471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.645471 (E_RNA) where: Base-Base interactions energy: -743.232 where: short stacking energy: -336.803 Base-Backbone interact. energy: -3.231 local terms energy: -360.182377 where: bonds (distance) C4'-P energy: -58.842 bonds (distance) P-C4' energy: -76.008 flat angles C4'-P-C4' energy: -63.054 flat angles P-C4'-P energy: -59.221 tors. eta vs tors. theta energy: -103.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1084.457335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.457335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.457335 (E_RNA) where: Base-Base interactions energy: -743.606 where: short stacking energy: -308.460 Base-Backbone interact. energy: -0.596 local terms energy: -340.255581 where: bonds (distance) C4'-P energy: -59.170 bonds (distance) P-C4' energy: -63.626 flat angles C4'-P-C4' energy: -76.805 flat angles P-C4'-P energy: -44.795 tors. eta vs tors. theta energy: -95.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1030.144439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.144439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.144439 (E_RNA) where: Base-Base interactions energy: -707.420 where: short stacking energy: -303.355 Base-Backbone interact. energy: 0.371 local terms energy: -323.095516 where: bonds (distance) C4'-P energy: -60.419 bonds (distance) P-C4' energy: -63.096 flat angles C4'-P-C4' energy: -68.790 flat angles P-C4'-P energy: -48.836 tors. eta vs tors. theta energy: -81.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -997.716862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.716862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.716862 (E_RNA) where: Base-Base interactions energy: -696.641 where: short stacking energy: -308.609 Base-Backbone interact. energy: -1.061 local terms energy: -300.014265 where: bonds (distance) C4'-P energy: -58.360 bonds (distance) P-C4' energy: -52.275 flat angles C4'-P-C4' energy: -64.179 flat angles P-C4'-P energy: -45.463 tors. eta vs tors. theta energy: -79.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -848.046997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.046997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.046997 (E_RNA) where: Base-Base interactions energy: -574.196 where: short stacking energy: -247.782 Base-Backbone interact. energy: -2.244 local terms energy: -271.607302 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -71.839 flat angles P-C4'-P energy: -38.439 tors. eta vs tors. theta energy: -61.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -738.233766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.233766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.233766 (E_RNA) where: Base-Base interactions energy: -473.333 where: short stacking energy: -233.284 Base-Backbone interact. energy: -0.563 local terms energy: -264.337823 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -64.648 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -61.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -740.874941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.874941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.874941 (E_RNA) where: Base-Base interactions energy: -484.327 where: short stacking energy: -248.574 Base-Backbone interact. energy: -0.515 local terms energy: -256.032746 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -57.452 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -58.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -484.074314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.074314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.074314 (E_RNA) where: Base-Base interactions energy: -297.137 where: short stacking energy: -150.601 Base-Backbone interact. energy: 0.946 local terms energy: -187.883357 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -50.602 flat angles C4'-P-C4' energy: -61.845 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -428.205018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.205018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.205018 (E_RNA) where: Base-Base interactions energy: -226.930 where: short stacking energy: -122.213 Base-Backbone interact. energy: -0.422 local terms energy: -200.852964 where: bonds (distance) C4'-P energy: -53.976 bonds (distance) P-C4' energy: -64.641 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -13.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -267.399516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.399516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.399516 (E_RNA) where: Base-Base interactions energy: -105.203 where: short stacking energy: -80.164 Base-Backbone interact. energy: -1.980 local terms energy: -160.216908 where: bonds (distance) C4'-P energy: -50.300 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1103.308931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.308931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.308931 (E_RNA) where: Base-Base interactions energy: -760.217 where: short stacking energy: -337.416 Base-Backbone interact. energy: -0.899 local terms energy: -342.193387 where: bonds (distance) C4'-P energy: -55.743 bonds (distance) P-C4' energy: -66.071 flat angles C4'-P-C4' energy: -73.095 flat angles P-C4'-P energy: -45.036 tors. eta vs tors. theta energy: -102.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1071.093374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.093374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.093374 (E_RNA) where: Base-Base interactions energy: -743.773 where: short stacking energy: -322.826 Base-Backbone interact. energy: 2.463 local terms energy: -329.783603 where: bonds (distance) C4'-P energy: -70.959 bonds (distance) P-C4' energy: -54.106 flat angles C4'-P-C4' energy: -70.086 flat angles P-C4'-P energy: -44.039 tors. eta vs tors. theta energy: -90.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1019.916195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.916195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.916195 (E_RNA) where: Base-Base interactions energy: -690.277 where: short stacking energy: -306.727 Base-Backbone interact. energy: -0.915 local terms energy: -328.724106 where: bonds (distance) C4'-P energy: -60.440 bonds (distance) P-C4' energy: -62.325 flat angles C4'-P-C4' energy: -72.816 flat angles P-C4'-P energy: -45.829 tors. eta vs tors. theta energy: -87.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1013.238428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.238428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.238428 (E_RNA) where: Base-Base interactions energy: -698.946 where: short stacking energy: -319.135 Base-Backbone interact. energy: -1.117 local terms energy: -313.176123 where: bonds (distance) C4'-P energy: -55.607 bonds (distance) P-C4' energy: -57.207 flat angles C4'-P-C4' energy: -66.805 flat angles P-C4'-P energy: -39.858 tors. eta vs tors. theta energy: -93.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -863.332554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.332554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.332554 (E_RNA) where: Base-Base interactions energy: -594.898 where: short stacking energy: -260.127 Base-Backbone interact. energy: -2.255 local terms energy: -266.179915 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -60.808 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -75.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -739.614761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.614761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.614761 (E_RNA) where: Base-Base interactions energy: -481.572 where: short stacking energy: -238.207 Base-Backbone interact. energy: -0.535 local terms energy: -257.507997 where: bonds (distance) C4'-P energy: -53.037 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -54.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -733.370561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.370561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.370561 (E_RNA) where: Base-Base interactions energy: -469.546 where: short stacking energy: -218.063 Base-Backbone interact. energy: -1.785 local terms energy: -262.039683 where: bonds (distance) C4'-P energy: -60.785 bonds (distance) P-C4' energy: -62.521 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -587.662930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.662930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.662930 (E_RNA) where: Base-Base interactions energy: -386.062 where: short stacking energy: -179.409 Base-Backbone interact. energy: -0.741 local terms energy: -200.860297 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -53.327 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -30.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -427.025321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.025321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.025321 (E_RNA) where: Base-Base interactions energy: -229.691 where: short stacking energy: -139.687 Base-Backbone interact. energy: -1.280 local terms energy: -196.053879 where: bonds (distance) C4'-P energy: -52.677 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -53.418 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -18.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -258.685113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.685113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.685113 (E_RNA) where: Base-Base interactions energy: -122.094 where: short stacking energy: -94.993 Base-Backbone interact. energy: 0.661 local terms energy: -137.252290 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: 9.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1101.364899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.364899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.364899 (E_RNA) where: Base-Base interactions energy: -730.918 where: short stacking energy: -334.779 Base-Backbone interact. energy: -1.459 local terms energy: -368.988740 where: bonds (distance) C4'-P energy: -74.603 bonds (distance) P-C4' energy: -64.850 flat angles C4'-P-C4' energy: -71.617 flat angles P-C4'-P energy: -55.650 tors. eta vs tors. theta energy: -102.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1053.124697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.124697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.124697 (E_RNA) where: Base-Base interactions energy: -726.071 where: short stacking energy: -317.342 Base-Backbone interact. energy: -1.082 local terms energy: -325.971610 where: bonds (distance) C4'-P energy: -58.138 bonds (distance) P-C4' energy: -61.988 flat angles C4'-P-C4' energy: -62.498 flat angles P-C4'-P energy: -51.506 tors. eta vs tors. theta energy: -91.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1014.132928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.132928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.132928 (E_RNA) where: Base-Base interactions energy: -692.085 where: short stacking energy: -299.542 Base-Backbone interact. energy: -2.378 local terms energy: -319.669344 where: bonds (distance) C4'-P energy: -57.300 bonds (distance) P-C4' energy: -69.565 flat angles C4'-P-C4' energy: -58.450 flat angles P-C4'-P energy: -46.310 tors. eta vs tors. theta energy: -88.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -992.213107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.213107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.213107 (E_RNA) where: Base-Base interactions energy: -676.507 where: short stacking energy: -297.612 Base-Backbone interact. energy: -0.847 local terms energy: -314.859056 where: bonds (distance) C4'-P energy: -54.513 bonds (distance) P-C4' energy: -62.195 flat angles C4'-P-C4' energy: -65.086 flat angles P-C4'-P energy: -44.576 tors. eta vs tors. theta energy: -88.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -850.266334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.266334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.266334 (E_RNA) where: Base-Base interactions energy: -540.939 where: short stacking energy: -235.584 Base-Backbone interact. energy: -2.946 local terms energy: -306.381640 where: bonds (distance) C4'-P energy: -56.600 bonds (distance) P-C4' energy: -64.818 flat angles C4'-P-C4' energy: -73.189 flat angles P-C4'-P energy: -47.144 tors. eta vs tors. theta energy: -64.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -773.060139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.060139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.060139 (E_RNA) where: Base-Base interactions energy: -514.870 where: short stacking energy: -226.347 Base-Backbone interact. energy: 1.180 local terms energy: -259.369441 where: bonds (distance) C4'-P energy: -53.001 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -62.321 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -58.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -758.008890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.008890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.008890 (E_RNA) where: Base-Base interactions energy: -500.838 where: short stacking energy: -221.826 Base-Backbone interact. energy: -0.268 local terms energy: -256.903454 where: bonds (distance) C4'-P energy: -54.790 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -66.790 flat angles P-C4'-P energy: -40.325 tors. eta vs tors. theta energy: -53.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -612.292832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.292832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.292832 (E_RNA) where: Base-Base interactions energy: -377.112 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.828 local terms energy: -234.352467 where: bonds (distance) C4'-P energy: -53.282 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -55.419 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -425.422283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.422283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.422283 (E_RNA) where: Base-Base interactions energy: -233.580 where: short stacking energy: -128.846 Base-Backbone interact. energy: -0.284 local terms energy: -191.559016 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -7.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -275.378395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.378395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.378395 (E_RNA) where: Base-Base interactions energy: -92.024 where: short stacking energy: -67.560 Base-Backbone interact. energy: 2.845 local terms energy: -186.200309 where: bonds (distance) C4'-P energy: -51.452 bonds (distance) P-C4' energy: -57.382 flat angles C4'-P-C4' energy: -60.163 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: 10.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1099.890104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.890104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.890104 (E_RNA) where: Base-Base interactions energy: -752.526 where: short stacking energy: -329.689 Base-Backbone interact. energy: -1.731 local terms energy: -345.632527 where: bonds (distance) C4'-P energy: -61.337 bonds (distance) P-C4' energy: -60.216 flat angles C4'-P-C4' energy: -72.916 flat angles P-C4'-P energy: -47.433 tors. eta vs tors. theta energy: -103.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1074.873829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.873829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.873829 (E_RNA) where: Base-Base interactions energy: -736.522 where: short stacking energy: -309.570 Base-Backbone interact. energy: 0.533 local terms energy: -338.884741 where: bonds (distance) C4'-P energy: -71.145 bonds (distance) P-C4' energy: -62.054 flat angles C4'-P-C4' energy: -69.997 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -93.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1022.832653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.832653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.832653 (E_RNA) where: Base-Base interactions energy: -696.303 where: short stacking energy: -293.202 Base-Backbone interact. energy: -2.643 local terms energy: -323.886865 where: bonds (distance) C4'-P energy: -60.762 bonds (distance) P-C4' energy: -61.457 flat angles C4'-P-C4' energy: -74.653 flat angles P-C4'-P energy: -46.815 tors. eta vs tors. theta energy: -80.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -992.998066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.998066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.998066 (E_RNA) where: Base-Base interactions energy: -671.230 where: short stacking energy: -285.131 Base-Backbone interact. energy: -0.934 local terms energy: -320.833736 where: bonds (distance) C4'-P energy: -56.845 bonds (distance) P-C4' energy: -55.948 flat angles C4'-P-C4' energy: -70.422 flat angles P-C4'-P energy: -44.956 tors. eta vs tors. theta energy: -92.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -859.377233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.377233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.377233 (E_RNA) where: Base-Base interactions energy: -567.426 where: short stacking energy: -248.335 Base-Backbone interact. energy: -0.738 local terms energy: -291.213030 where: bonds (distance) C4'-P energy: -61.079 bonds (distance) P-C4' energy: -66.384 flat angles C4'-P-C4' energy: -59.779 flat angles P-C4'-P energy: -40.490 tors. eta vs tors. theta energy: -63.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -771.931019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.931019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.931019 (E_RNA) where: Base-Base interactions energy: -503.789 where: short stacking energy: -249.999 Base-Backbone interact. energy: 0.479 local terms energy: -268.620834 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -56.692 flat angles C4'-P-C4' energy: -62.913 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -67.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -729.361177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.361177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.361177 (E_RNA) where: Base-Base interactions energy: -463.702 where: short stacking energy: -215.011 Base-Backbone interact. energy: 0.266 local terms energy: -265.925371 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -59.287 flat angles C4'-P-C4' energy: -61.705 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -61.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -594.432980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.432980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.432980 (E_RNA) where: Base-Base interactions energy: -378.549 where: short stacking energy: -170.096 Base-Backbone interact. energy: 1.574 local terms energy: -217.457977 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -60.846 flat angles C4'-P-C4' energy: -53.412 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -455.719149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.719149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.719149 (E_RNA) where: Base-Base interactions energy: -264.599 where: short stacking energy: -147.271 Base-Backbone interact. energy: 0.489 local terms energy: -191.608851 where: bonds (distance) C4'-P energy: -49.410 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -62.199 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -30.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -276.150162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.150162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.150162 (E_RNA) where: Base-Base interactions energy: -107.311 where: short stacking energy: -80.087 Base-Backbone interact. energy: -0.041 local terms energy: -168.798852 where: bonds (distance) C4'-P energy: -57.630 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: 8.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1096.447845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.447845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.447845 (E_RNA) where: Base-Base interactions energy: -768.557 where: short stacking energy: -307.326 Base-Backbone interact. energy: 0.629 local terms energy: -328.520628 where: bonds (distance) C4'-P energy: -60.378 bonds (distance) P-C4' energy: -64.903 flat angles C4'-P-C4' energy: -69.474 flat angles P-C4'-P energy: -38.642 tors. eta vs tors. theta energy: -95.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1100.700971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.700971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.700971 (E_RNA) where: Base-Base interactions energy: -736.189 where: short stacking energy: -332.673 Base-Backbone interact. energy: -0.502 local terms energy: -364.009779 where: bonds (distance) C4'-P energy: -63.671 bonds (distance) P-C4' energy: -69.658 flat angles C4'-P-C4' energy: -70.187 flat angles P-C4'-P energy: -55.412 tors. eta vs tors. theta energy: -105.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1014.296714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.296714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.296714 (E_RNA) where: Base-Base interactions energy: -694.008 where: short stacking energy: -307.747 Base-Backbone interact. energy: -2.436 local terms energy: -317.853161 where: bonds (distance) C4'-P energy: -63.224 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -64.414 flat angles P-C4'-P energy: -50.534 tors. eta vs tors. theta energy: -93.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1016.525155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.525155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.525155 (E_RNA) where: Base-Base interactions energy: -697.560 where: short stacking energy: -278.380 Base-Backbone interact. energy: -1.417 local terms energy: -317.548494 where: bonds (distance) C4'-P energy: -62.171 bonds (distance) P-C4' energy: -58.793 flat angles C4'-P-C4' energy: -62.909 flat angles P-C4'-P energy: -52.146 tors. eta vs tors. theta energy: -81.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -839.370817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.370817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.370817 (E_RNA) where: Base-Base interactions energy: -576.698 where: short stacking energy: -247.635 Base-Backbone interact. energy: 1.250 local terms energy: -263.922262 where: bonds (distance) C4'-P energy: -57.559 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -57.650 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -72.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -784.112657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.112657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.112657 (E_RNA) where: Base-Base interactions energy: -508.196 where: short stacking energy: -248.416 Base-Backbone interact. energy: -1.528 local terms energy: -274.388062 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -59.858 flat angles C4'-P-C4' energy: -66.160 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -60.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -735.543152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.543152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.543152 (E_RNA) where: Base-Base interactions energy: -466.478 where: short stacking energy: -226.184 Base-Backbone interact. energy: -1.148 local terms energy: -267.917789 where: bonds (distance) C4'-P energy: -58.334 bonds (distance) P-C4' energy: -54.216 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -41.065 tors. eta vs tors. theta energy: -60.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -609.524759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.524759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.524759 (E_RNA) where: Base-Base interactions energy: -381.583 where: short stacking energy: -184.674 Base-Backbone interact. energy: 1.767 local terms energy: -229.709476 where: bonds (distance) C4'-P energy: -55.841 bonds (distance) P-C4' energy: -53.296 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -434.080789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.080789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.080789 (E_RNA) where: Base-Base interactions energy: -241.521 where: short stacking energy: -122.103 Base-Backbone interact. energy: 1.562 local terms energy: -194.121951 where: bonds (distance) C4'-P energy: -53.683 bonds (distance) P-C4' energy: -56.954 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -14.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -273.516925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.516925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.516925 (E_RNA) where: Base-Base interactions energy: -104.289 where: short stacking energy: -75.510 Base-Backbone interact. energy: -3.408 local terms energy: -165.820595 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -60.119 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: 3.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1088.923891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.923891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.923891 (E_RNA) where: Base-Base interactions energy: -765.237 where: short stacking energy: -310.138 Base-Backbone interact. energy: 0.105 local terms energy: -323.791700 where: bonds (distance) C4'-P energy: -54.704 bonds (distance) P-C4' energy: -60.692 flat angles C4'-P-C4' energy: -70.365 flat angles P-C4'-P energy: -46.620 tors. eta vs tors. theta energy: -91.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1083.457635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.457635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.457635 (E_RNA) where: Base-Base interactions energy: -731.804 where: short stacking energy: -323.061 Base-Backbone interact. energy: -0.369 local terms energy: -351.284523 where: bonds (distance) C4'-P energy: -58.992 bonds (distance) P-C4' energy: -62.698 flat angles C4'-P-C4' energy: -73.455 flat angles P-C4'-P energy: -52.325 tors. eta vs tors. theta energy: -103.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1041.419001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.419001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.419001 (E_RNA) where: Base-Base interactions energy: -702.576 where: short stacking energy: -316.145 Base-Backbone interact. energy: -0.483 local terms energy: -338.360079 where: bonds (distance) C4'-P energy: -62.030 bonds (distance) P-C4' energy: -70.293 flat angles C4'-P-C4' energy: -65.098 flat angles P-C4'-P energy: -50.498 tors. eta vs tors. theta energy: -90.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -994.814590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.814590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.814590 (E_RNA) where: Base-Base interactions energy: -690.459 where: short stacking energy: -295.026 Base-Backbone interact. energy: -0.733 local terms energy: -303.622165 where: bonds (distance) C4'-P energy: -63.831 bonds (distance) P-C4' energy: -61.787 flat angles C4'-P-C4' energy: -60.055 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -78.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -861.317543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.317543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.317543 (E_RNA) where: Base-Base interactions energy: -564.310 where: short stacking energy: -223.184 Base-Backbone interact. energy: -2.347 local terms energy: -294.660611 where: bonds (distance) C4'-P energy: -56.763 bonds (distance) P-C4' energy: -68.400 flat angles C4'-P-C4' energy: -69.223 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -63.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -793.174411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.174411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.174411 (E_RNA) where: Base-Base interactions energy: -524.876 where: short stacking energy: -227.903 Base-Backbone interact. energy: -1.337 local terms energy: -266.961033 where: bonds (distance) C4'-P energy: -59.914 bonds (distance) P-C4' energy: -59.162 flat angles C4'-P-C4' energy: -59.789 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -53.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -743.120458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.120458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.120458 (E_RNA) where: Base-Base interactions energy: -493.034 where: short stacking energy: -228.729 Base-Backbone interact. energy: -1.252 local terms energy: -248.834248 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -58.156 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -54.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -599.191190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.191190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.191190 (E_RNA) where: Base-Base interactions energy: -386.887 where: short stacking energy: -181.435 Base-Backbone interact. energy: -1.986 local terms energy: -210.318069 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -53.354 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -399.625496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.625496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.625496 (E_RNA) where: Base-Base interactions energy: -197.274 where: short stacking energy: -111.012 Base-Backbone interact. energy: 1.241 local terms energy: -203.591706 where: bonds (distance) C4'-P energy: -49.571 bonds (distance) P-C4' energy: -55.297 flat angles C4'-P-C4' energy: -51.142 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -16.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -295.589412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.589412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.589412 (E_RNA) where: Base-Base interactions energy: -108.101 where: short stacking energy: -91.684 Base-Backbone interact. energy: 3.709 local terms energy: -191.197160 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -11.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1082.219289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.219289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.219289 (E_RNA) where: Base-Base interactions energy: -745.388 where: short stacking energy: -308.534 Base-Backbone interact. energy: -0.683 local terms energy: -336.148551 where: bonds (distance) C4'-P energy: -63.048 bonds (distance) P-C4' energy: -63.696 flat angles C4'-P-C4' energy: -70.932 flat angles P-C4'-P energy: -45.870 tors. eta vs tors. theta energy: -92.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1091.172003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.172003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.172003 (E_RNA) where: Base-Base interactions energy: -745.535 where: short stacking energy: -340.249 Base-Backbone interact. energy: -1.320 local terms energy: -344.316666 where: bonds (distance) C4'-P energy: -65.014 bonds (distance) P-C4' energy: -57.177 flat angles C4'-P-C4' energy: -66.091 flat angles P-C4'-P energy: -52.380 tors. eta vs tors. theta energy: -103.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1019.262230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.262230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.262230 (E_RNA) where: Base-Base interactions energy: -712.526 where: short stacking energy: -307.191 Base-Backbone interact. energy: 2.156 local terms energy: -308.892481 where: bonds (distance) C4'-P energy: -55.049 bonds (distance) P-C4' energy: -61.286 flat angles C4'-P-C4' energy: -69.749 flat angles P-C4'-P energy: -46.340 tors. eta vs tors. theta energy: -76.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1015.048069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.048069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.048069 (E_RNA) where: Base-Base interactions energy: -689.785 where: short stacking energy: -291.092 Base-Backbone interact. energy: -1.853 local terms energy: -323.409786 where: bonds (distance) C4'-P energy: -55.940 bonds (distance) P-C4' energy: -67.916 flat angles C4'-P-C4' energy: -63.774 flat angles P-C4'-P energy: -41.965 tors. eta vs tors. theta energy: -93.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -804.252405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.252405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.252405 (E_RNA) where: Base-Base interactions energy: -516.745 where: short stacking energy: -246.493 Base-Backbone interact. energy: -1.153 local terms energy: -286.353786 where: bonds (distance) C4'-P energy: -54.712 bonds (distance) P-C4' energy: -62.987 flat angles C4'-P-C4' energy: -65.078 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -64.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -795.496501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.496501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.496501 (E_RNA) where: Base-Base interactions energy: -540.258 where: short stacking energy: -233.350 Base-Backbone interact. energy: -0.962 local terms energy: -254.277080 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -58.115 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -53.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -756.238747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.238747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.238747 (E_RNA) where: Base-Base interactions energy: -487.484 where: short stacking energy: -228.165 Base-Backbone interact. energy: -0.930 local terms energy: -267.825119 where: bonds (distance) C4'-P energy: -60.601 bonds (distance) P-C4' energy: -60.341 flat angles C4'-P-C4' energy: -61.479 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -56.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -606.334029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.334029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.334029 (E_RNA) where: Base-Base interactions energy: -374.941 where: short stacking energy: -184.299 Base-Backbone interact. energy: -1.548 local terms energy: -229.845004 where: bonds (distance) C4'-P energy: -59.579 bonds (distance) P-C4' energy: -51.910 flat angles C4'-P-C4' energy: -56.881 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -366.165177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.165177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.165177 (E_RNA) where: Base-Base interactions energy: -183.931 where: short stacking energy: -88.463 Base-Backbone interact. energy: -0.634 local terms energy: -181.599761 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -50.062 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: 0.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -260.453015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.453015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.453015 (E_RNA) where: Base-Base interactions energy: -85.313 where: short stacking energy: -79.613 Base-Backbone interact. energy: 3.542 local terms energy: -178.681807 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -51.006 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1089.979406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.979406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.979406 (E_RNA) where: Base-Base interactions energy: -763.169 where: short stacking energy: -308.551 Base-Backbone interact. energy: -1.019 local terms energy: -325.791437 where: bonds (distance) C4'-P energy: -61.525 bonds (distance) P-C4' energy: -65.175 flat angles C4'-P-C4' energy: -68.301 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -91.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1055.995805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.995805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.995805 (E_RNA) where: Base-Base interactions energy: -718.888 where: short stacking energy: -303.966 Base-Backbone interact. energy: -0.055 local terms energy: -337.053049 where: bonds (distance) C4'-P energy: -71.492 bonds (distance) P-C4' energy: -61.439 flat angles C4'-P-C4' energy: -73.926 flat angles P-C4'-P energy: -48.594 tors. eta vs tors. theta energy: -81.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1058.707139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.707139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.707139 (E_RNA) where: Base-Base interactions energy: -717.452 where: short stacking energy: -329.962 Base-Backbone interact. energy: 0.705 local terms energy: -341.959930 where: bonds (distance) C4'-P energy: -67.263 bonds (distance) P-C4' energy: -63.580 flat angles C4'-P-C4' energy: -75.345 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -102.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1027.408021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.408021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.408021 (E_RNA) where: Base-Base interactions energy: -688.764 where: short stacking energy: -297.659 Base-Backbone interact. energy: 3.661 local terms energy: -342.305128 where: bonds (distance) C4'-P energy: -64.668 bonds (distance) P-C4' energy: -67.969 flat angles C4'-P-C4' energy: -66.150 flat angles P-C4'-P energy: -54.596 tors. eta vs tors. theta energy: -88.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -802.399017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.399017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.399017 (E_RNA) where: Base-Base interactions energy: -533.407 where: short stacking energy: -248.471 Base-Backbone interact. energy: -3.588 local terms energy: -265.404775 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -65.773 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -44.282 tors. eta vs tors. theta energy: -59.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -758.704474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.704474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.704474 (E_RNA) where: Base-Base interactions energy: -481.608 where: short stacking energy: -216.658 Base-Backbone interact. energy: -1.600 local terms energy: -275.497014 where: bonds (distance) C4'-P energy: -62.546 bonds (distance) P-C4' energy: -62.241 flat angles C4'-P-C4' energy: -57.286 flat angles P-C4'-P energy: -41.944 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -719.348046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.348046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.348046 (E_RNA) where: Base-Base interactions energy: -457.058 where: short stacking energy: -215.175 Base-Backbone interact. energy: 0.639 local terms energy: -262.928482 where: bonds (distance) C4'-P energy: -52.466 bonds (distance) P-C4' energy: -61.884 flat angles C4'-P-C4' energy: -60.012 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -52.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -589.258367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.258367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.258367 (E_RNA) where: Base-Base interactions energy: -351.033 where: short stacking energy: -174.590 Base-Backbone interact. energy: -2.095 local terms energy: -236.130235 where: bonds (distance) C4'-P energy: -57.974 bonds (distance) P-C4' energy: -60.333 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -386.060131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.060131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.060131 (E_RNA) where: Base-Base interactions energy: -186.354 where: short stacking energy: -93.467 Base-Backbone interact. energy: -0.949 local terms energy: -198.756366 where: bonds (distance) C4'-P energy: -61.048 bonds (distance) P-C4' energy: -64.731 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -5.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -306.755104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.755104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.755104 (E_RNA) where: Base-Base interactions energy: -135.163 where: short stacking energy: -89.272 Base-Backbone interact. energy: -1.531 local terms energy: -170.061541 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -52.197 flat angles C4'-P-C4' energy: -59.838 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: 20.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1102.967464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.967464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.967464 (E_RNA) where: Base-Base interactions energy: -767.363 where: short stacking energy: -322.365 Base-Backbone interact. energy: 1.504 local terms energy: -337.107825 where: bonds (distance) C4'-P energy: -55.888 bonds (distance) P-C4' energy: -61.457 flat angles C4'-P-C4' energy: -77.005 flat angles P-C4'-P energy: -48.305 tors. eta vs tors. theta energy: -94.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1073.696479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.696479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.696479 (E_RNA) where: Base-Base interactions energy: -752.428 where: short stacking energy: -321.519 Base-Backbone interact. energy: 0.096 local terms energy: -321.365309 where: bonds (distance) C4'-P energy: -56.345 bonds (distance) P-C4' energy: -62.657 flat angles C4'-P-C4' energy: -64.897 flat angles P-C4'-P energy: -48.836 tors. eta vs tors. theta energy: -88.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1043.624563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.624563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.624563 (E_RNA) where: Base-Base interactions energy: -717.229 where: short stacking energy: -327.857 Base-Backbone interact. energy: -0.304 local terms energy: -326.091748 where: bonds (distance) C4'-P energy: -51.010 bonds (distance) P-C4' energy: -57.857 flat angles C4'-P-C4' energy: -68.380 flat angles P-C4'-P energy: -51.634 tors. eta vs tors. theta energy: -97.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1003.697279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.697279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.697279 (E_RNA) where: Base-Base interactions energy: -692.204 where: short stacking energy: -311.153 Base-Backbone interact. energy: 0.710 local terms energy: -312.203698 where: bonds (distance) C4'-P energy: -57.464 bonds (distance) P-C4' energy: -58.673 flat angles C4'-P-C4' energy: -67.850 flat angles P-C4'-P energy: -39.535 tors. eta vs tors. theta energy: -88.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -795.922590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.922590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.922590 (E_RNA) where: Base-Base interactions energy: -512.561 where: short stacking energy: -246.198 Base-Backbone interact. energy: 0.369 local terms energy: -283.730976 where: bonds (distance) C4'-P energy: -66.007 bonds (distance) P-C4' energy: -58.254 flat angles C4'-P-C4' energy: -58.658 flat angles P-C4'-P energy: -40.406 tors. eta vs tors. theta energy: -60.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -773.099492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.099492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.099492 (E_RNA) where: Base-Base interactions energy: -514.522 where: short stacking energy: -221.731 Base-Backbone interact. energy: -0.726 local terms energy: -257.852127 where: bonds (distance) C4'-P energy: -56.931 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -61.945 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -742.035878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.035878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.035878 (E_RNA) where: Base-Base interactions energy: -487.106 where: short stacking energy: -216.334 Base-Backbone interact. energy: -2.472 local terms energy: -252.458131 where: bonds (distance) C4'-P energy: -53.967 bonds (distance) P-C4' energy: -56.150 flat angles C4'-P-C4' energy: -57.048 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -58.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -581.642715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.642715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.642715 (E_RNA) where: Base-Base interactions energy: -360.774 where: short stacking energy: -173.257 Base-Backbone interact. energy: -1.146 local terms energy: -219.722259 where: bonds (distance) C4'-P energy: -51.787 bonds (distance) P-C4' energy: -61.669 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -28.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -485.693338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.693338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.693338 (E_RNA) where: Base-Base interactions energy: -274.948 where: short stacking energy: -152.134 Base-Backbone interact. energy: 1.342 local terms energy: -212.086755 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -65.199 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -22.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -264.640884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.640884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.640884 (E_RNA) where: Base-Base interactions energy: -86.392 where: short stacking energy: -75.966 Base-Backbone interact. energy: -2.155 local terms energy: -176.093205 where: bonds (distance) C4'-P energy: -59.801 bonds (distance) P-C4' energy: -55.234 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: 4.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1072.821728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.821728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.821728 (E_RNA) where: Base-Base interactions energy: -734.298 where: short stacking energy: -298.387 Base-Backbone interact. energy: -0.285 local terms energy: -338.238359 where: bonds (distance) C4'-P energy: -58.910 bonds (distance) P-C4' energy: -63.398 flat angles C4'-P-C4' energy: -70.085 flat angles P-C4'-P energy: -52.261 tors. eta vs tors. theta energy: -93.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1089.844779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.844779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.844779 (E_RNA) where: Base-Base interactions energy: -750.589 where: short stacking energy: -346.841 Base-Backbone interact. energy: 0.070 local terms energy: -339.326530 where: bonds (distance) C4'-P energy: -58.277 bonds (distance) P-C4' energy: -57.593 flat angles C4'-P-C4' energy: -74.596 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -106.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1020.382313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.382313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.382313 (E_RNA) where: Base-Base interactions energy: -706.028 where: short stacking energy: -295.265 Base-Backbone interact. energy: -0.943 local terms energy: -313.411683 where: bonds (distance) C4'-P energy: -64.423 bonds (distance) P-C4' energy: -70.805 flat angles C4'-P-C4' energy: -72.315 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -68.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -955.289770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.289770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.289770 (E_RNA) where: Base-Base interactions energy: -654.473 where: short stacking energy: -286.336 Base-Backbone interact. energy: -2.382 local terms energy: -298.434605 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -58.587 flat angles C4'-P-C4' energy: -72.768 flat angles P-C4'-P energy: -45.013 tors. eta vs tors. theta energy: -79.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -842.585699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.585699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.585699 (E_RNA) where: Base-Base interactions energy: -552.183 where: short stacking energy: -261.007 Base-Backbone interact. energy: -1.387 local terms energy: -289.016256 where: bonds (distance) C4'-P energy: -52.215 bonds (distance) P-C4' energy: -64.251 flat angles C4'-P-C4' energy: -66.110 flat angles P-C4'-P energy: -39.199 tors. eta vs tors. theta energy: -67.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -799.243313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.243313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.243313 (E_RNA) where: Base-Base interactions energy: -529.430 where: short stacking energy: -225.408 Base-Backbone interact. energy: -0.162 local terms energy: -269.651657 where: bonds (distance) C4'-P energy: -58.488 bonds (distance) P-C4' energy: -55.348 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -45.201 tors. eta vs tors. theta energy: -58.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -760.956480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.956480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.956480 (E_RNA) where: Base-Base interactions energy: -497.146 where: short stacking energy: -212.221 Base-Backbone interact. energy: 0.246 local terms energy: -264.056434 where: bonds (distance) C4'-P energy: -65.976 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -67.581 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -642.762580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.762580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.762580 (E_RNA) where: Base-Base interactions energy: -381.786 where: short stacking energy: -186.362 Base-Backbone interact. energy: -0.431 local terms energy: -260.545363 where: bonds (distance) C4'-P energy: -67.050 bonds (distance) P-C4' energy: -61.043 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -487.037563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.037563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.037563 (E_RNA) where: Base-Base interactions energy: -297.106 where: short stacking energy: -153.290 Base-Backbone interact. energy: 0.812 local terms energy: -190.743354 where: bonds (distance) C4'-P energy: -57.198 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -19.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -285.215494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.215494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.215494 (E_RNA) where: Base-Base interactions energy: -95.034 where: short stacking energy: -77.729 Base-Backbone interact. energy: 1.407 local terms energy: -191.588628 where: bonds (distance) C4'-P energy: -66.661 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -8.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1110.591258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.591258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.591258 (E_RNA) where: Base-Base interactions energy: -747.378 where: short stacking energy: -343.067 Base-Backbone interact. energy: -0.642 local terms energy: -362.571172 where: bonds (distance) C4'-P energy: -61.420 bonds (distance) P-C4' energy: -70.951 flat angles C4'-P-C4' energy: -70.103 flat angles P-C4'-P energy: -50.814 tors. eta vs tors. theta energy: -109.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1085.631624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.631624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.631624 (E_RNA) where: Base-Base interactions energy: -741.566 where: short stacking energy: -315.992 Base-Backbone interact. energy: -0.509 local terms energy: -343.556615 where: bonds (distance) C4'-P energy: -63.202 bonds (distance) P-C4' energy: -67.688 flat angles C4'-P-C4' energy: -70.516 flat angles P-C4'-P energy: -51.055 tors. eta vs tors. theta energy: -91.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1001.212005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.212005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.212005 (E_RNA) where: Base-Base interactions energy: -679.492 where: short stacking energy: -294.621 Base-Backbone interact. energy: -2.055 local terms energy: -319.665375 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -69.073 flat angles C4'-P-C4' energy: -74.837 flat angles P-C4'-P energy: -47.882 tors. eta vs tors. theta energy: -83.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -974.588788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.588788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.588788 (E_RNA) where: Base-Base interactions energy: -663.485 where: short stacking energy: -282.120 Base-Backbone interact. energy: 0.560 local terms energy: -311.663425 where: bonds (distance) C4'-P energy: -59.915 bonds (distance) P-C4' energy: -56.425 flat angles C4'-P-C4' energy: -69.455 flat angles P-C4'-P energy: -43.229 tors. eta vs tors. theta energy: -82.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -831.437283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.437283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.437283 (E_RNA) where: Base-Base interactions energy: -536.575 where: short stacking energy: -250.761 Base-Backbone interact. energy: -0.460 local terms energy: -294.402126 where: bonds (distance) C4'-P energy: -53.338 bonds (distance) P-C4' energy: -54.605 flat angles C4'-P-C4' energy: -68.280 flat angles P-C4'-P energy: -43.001 tors. eta vs tors. theta energy: -75.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -793.591174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.591174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.591174 (E_RNA) where: Base-Base interactions energy: -516.083 where: short stacking energy: -236.790 Base-Backbone interact. energy: -1.685 local terms energy: -275.822872 where: bonds (distance) C4'-P energy: -58.015 bonds (distance) P-C4' energy: -59.521 flat angles C4'-P-C4' energy: -61.382 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -63.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -744.133727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.133727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.133727 (E_RNA) where: Base-Base interactions energy: -504.949 where: short stacking energy: -216.833 Base-Backbone interact. energy: -0.240 local terms energy: -238.944341 where: bonds (distance) C4'-P energy: -58.992 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -619.085122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.085122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.085122 (E_RNA) where: Base-Base interactions energy: -394.866 where: short stacking energy: -169.004 Base-Backbone interact. energy: -2.042 local terms energy: -222.176819 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -61.908 flat angles C4'-P-C4' energy: -57.721 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -33.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -462.609307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.609307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.609307 (E_RNA) where: Base-Base interactions energy: -269.178 where: short stacking energy: -135.619 Base-Backbone interact. energy: -2.423 local terms energy: -191.007465 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -58.135 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -11.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -286.785625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.785625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.785625 (E_RNA) where: Base-Base interactions energy: -101.815 where: short stacking energy: -76.038 Base-Backbone interact. energy: -1.244 local terms energy: -183.726988 where: bonds (distance) C4'-P energy: -54.506 bonds (distance) P-C4' energy: -53.872 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: 13.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1113.033612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.033612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.033612 (E_RNA) where: Base-Base interactions energy: -755.972 where: short stacking energy: -339.623 Base-Backbone interact. energy: -0.827 local terms energy: -356.234911 where: bonds (distance) C4'-P energy: -68.270 bonds (distance) P-C4' energy: -61.032 flat angles C4'-P-C4' energy: -71.902 flat angles P-C4'-P energy: -46.768 tors. eta vs tors. theta energy: -108.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1059.648511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.648511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.648511 (E_RNA) where: Base-Base interactions energy: -706.865 where: short stacking energy: -315.371 Base-Backbone interact. energy: -1.280 local terms energy: -351.503342 where: bonds (distance) C4'-P energy: -61.871 bonds (distance) P-C4' energy: -64.303 flat angles C4'-P-C4' energy: -67.751 flat angles P-C4'-P energy: -53.217 tors. eta vs tors. theta energy: -104.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -997.840774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.840774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.840774 (E_RNA) where: Base-Base interactions energy: -677.796 where: short stacking energy: -292.698 Base-Backbone interact. energy: -0.681 local terms energy: -319.363594 where: bonds (distance) C4'-P energy: -64.807 bonds (distance) P-C4' energy: -62.543 flat angles C4'-P-C4' energy: -67.011 flat angles P-C4'-P energy: -46.822 tors. eta vs tors. theta energy: -78.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -982.542791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.542791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.542791 (E_RNA) where: Base-Base interactions energy: -669.851 where: short stacking energy: -303.609 Base-Backbone interact. energy: 0.345 local terms energy: -313.036592 where: bonds (distance) C4'-P energy: -50.318 bonds (distance) P-C4' energy: -55.644 flat angles C4'-P-C4' energy: -68.101 flat angles P-C4'-P energy: -49.146 tors. eta vs tors. theta energy: -89.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -829.014693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.014693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.014693 (E_RNA) where: Base-Base interactions energy: -539.777 where: short stacking energy: -244.739 Base-Backbone interact. energy: 0.625 local terms energy: -289.862164 where: bonds (distance) C4'-P energy: -64.129 bonds (distance) P-C4' energy: -53.958 flat angles C4'-P-C4' energy: -61.728 flat angles P-C4'-P energy: -38.794 tors. eta vs tors. theta energy: -71.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -734.409751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.409751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.409751 (E_RNA) where: Base-Base interactions energy: -483.814 where: short stacking energy: -226.694 Base-Backbone interact. energy: -0.575 local terms energy: -250.021130 where: bonds (distance) C4'-P energy: -50.352 bonds (distance) P-C4' energy: -57.678 flat angles C4'-P-C4' energy: -51.620 flat angles P-C4'-P energy: -38.980 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -751.062975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.062975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.062975 (E_RNA) where: Base-Base interactions energy: -496.606 where: short stacking energy: -222.818 Base-Backbone interact. energy: -1.137 local terms energy: -253.320554 where: bonds (distance) C4'-P energy: -51.158 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -59.009 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -60.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -594.505663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.505663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.505663 (E_RNA) where: Base-Base interactions energy: -341.928 where: short stacking energy: -153.866 Base-Backbone interact. energy: -0.502 local terms energy: -252.075575 where: bonds (distance) C4'-P energy: -65.450 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -63.938 flat angles P-C4'-P energy: -41.754 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -477.733328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.733328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.733328 (E_RNA) where: Base-Base interactions energy: -284.068 where: short stacking energy: -150.831 Base-Backbone interact. energy: -0.195 local terms energy: -193.469740 where: bonds (distance) C4'-P energy: -47.996 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -10.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -277.192926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.192926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.192926 (E_RNA) where: Base-Base interactions energy: -99.414 where: short stacking energy: -69.584 Base-Backbone interact. energy: 1.541 local terms energy: -179.319570 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -67.964 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: 8.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1082.882220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.882220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.882220 (E_RNA) where: Base-Base interactions energy: -744.087 where: short stacking energy: -314.800 Base-Backbone interact. energy: 0.872 local terms energy: -339.666746 where: bonds (distance) C4'-P energy: -57.343 bonds (distance) P-C4' energy: -64.948 flat angles C4'-P-C4' energy: -71.680 flat angles P-C4'-P energy: -50.951 tors. eta vs tors. theta energy: -94.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1084.392365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.392365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.392365 (E_RNA) where: Base-Base interactions energy: -744.723 where: short stacking energy: -334.374 Base-Backbone interact. energy: -0.241 local terms energy: -339.428811 where: bonds (distance) C4'-P energy: -61.632 bonds (distance) P-C4' energy: -59.328 flat angles C4'-P-C4' energy: -69.323 flat angles P-C4'-P energy: -46.073 tors. eta vs tors. theta energy: -103.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1021.001624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.001624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.001624 (E_RNA) where: Base-Base interactions energy: -699.348 where: short stacking energy: -296.317 Base-Backbone interact. energy: -3.958 local terms energy: -317.696336 where: bonds (distance) C4'-P energy: -59.391 bonds (distance) P-C4' energy: -57.988 flat angles C4'-P-C4' energy: -69.906 flat angles P-C4'-P energy: -49.090 tors. eta vs tors. theta energy: -81.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -981.317551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.317551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.317551 (E_RNA) where: Base-Base interactions energy: -676.790 where: short stacking energy: -295.376 Base-Backbone interact. energy: 4.002 local terms energy: -308.529620 where: bonds (distance) C4'-P energy: -51.054 bonds (distance) P-C4' energy: -57.593 flat angles C4'-P-C4' energy: -65.480 flat angles P-C4'-P energy: -41.555 tors. eta vs tors. theta energy: -92.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -849.785167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.785167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.785167 (E_RNA) where: Base-Base interactions energy: -557.884 where: short stacking energy: -244.446 Base-Backbone interact. energy: -1.305 local terms energy: -290.595923 where: bonds (distance) C4'-P energy: -52.402 bonds (distance) P-C4' energy: -66.907 flat angles C4'-P-C4' energy: -68.816 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -64.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -742.656101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.656101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.656101 (E_RNA) where: Base-Base interactions energy: -475.978 where: short stacking energy: -208.312 Base-Backbone interact. energy: -0.842 local terms energy: -265.836839 where: bonds (distance) C4'-P energy: -59.287 bonds (distance) P-C4' energy: -56.533 flat angles C4'-P-C4' energy: -60.686 flat angles P-C4'-P energy: -40.831 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -754.580943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.580943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.580943 (E_RNA) where: Base-Base interactions energy: -491.782 where: short stacking energy: -237.496 Base-Backbone interact. energy: 1.291 local terms energy: -264.090717 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -41.294 tors. eta vs tors. theta energy: -73.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -637.213698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.213698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.213698 (E_RNA) where: Base-Base interactions energy: -402.909 where: short stacking energy: -189.514 Base-Backbone interact. energy: 1.177 local terms energy: -235.481287 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -63.424 flat angles P-C4'-P energy: -42.139 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -464.479890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.479890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.479890 (E_RNA) where: Base-Base interactions energy: -250.973 where: short stacking energy: -125.314 Base-Backbone interact. energy: -1.907 local terms energy: -211.600397 where: bonds (distance) C4'-P energy: -56.193 bonds (distance) P-C4' energy: -52.800 flat angles C4'-P-C4' energy: -54.022 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -18.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -277.961298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.961298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.961298 (E_RNA) where: Base-Base interactions energy: -123.844 where: short stacking energy: -86.824 Base-Backbone interact. energy: 0.765 local terms energy: -154.882480 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -61.468 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: 8.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1098.690300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.690300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.690300 (E_RNA) where: Base-Base interactions energy: -748.210 where: short stacking energy: -308.994 Base-Backbone interact. energy: -1.749 local terms energy: -348.731883 where: bonds (distance) C4'-P energy: -70.812 bonds (distance) P-C4' energy: -63.451 flat angles C4'-P-C4' energy: -73.014 flat angles P-C4'-P energy: -51.416 tors. eta vs tors. theta energy: -90.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1074.472835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.472835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.472835 (E_RNA) where: Base-Base interactions energy: -727.509 where: short stacking energy: -333.882 Base-Backbone interact. energy: -0.898 local terms energy: -346.065908 where: bonds (distance) C4'-P energy: -59.566 bonds (distance) P-C4' energy: -65.012 flat angles C4'-P-C4' energy: -71.914 flat angles P-C4'-P energy: -42.857 tors. eta vs tors. theta energy: -106.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1041.467272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.467272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.467272 (E_RNA) where: Base-Base interactions energy: -702.315 where: short stacking energy: -304.286 Base-Backbone interact. energy: 1.583 local terms energy: -340.735150 where: bonds (distance) C4'-P energy: -68.206 bonds (distance) P-C4' energy: -66.315 flat angles C4'-P-C4' energy: -67.892 flat angles P-C4'-P energy: -51.499 tors. eta vs tors. theta energy: -86.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -993.564287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.564287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.564287 (E_RNA) where: Base-Base interactions energy: -673.258 where: short stacking energy: -308.901 Base-Backbone interact. energy: -0.829 local terms energy: -319.477450 where: bonds (distance) C4'-P energy: -57.430 bonds (distance) P-C4' energy: -62.377 flat angles C4'-P-C4' energy: -67.743 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -91.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -872.696087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.696087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.696087 (E_RNA) where: Base-Base interactions energy: -580.389 where: short stacking energy: -241.900 Base-Backbone interact. energy: -1.280 local terms energy: -291.027525 where: bonds (distance) C4'-P energy: -60.894 bonds (distance) P-C4' energy: -59.910 flat angles C4'-P-C4' energy: -60.519 flat angles P-C4'-P energy: -40.121 tors. eta vs tors. theta energy: -69.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -739.644506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.644506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.644506 (E_RNA) where: Base-Base interactions energy: -476.697 where: short stacking energy: -217.699 Base-Backbone interact. energy: 0.376 local terms energy: -263.323582 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -58.912 flat angles C4'-P-C4' energy: -65.039 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -54.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -685.997773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.997773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.997773 (E_RNA) where: Base-Base interactions energy: -445.976 where: short stacking energy: -203.659 Base-Backbone interact. energy: -2.678 local terms energy: -237.343991 where: bonds (distance) C4'-P energy: -52.727 bonds (distance) P-C4' energy: -54.560 flat angles C4'-P-C4' energy: -59.757 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -582.815102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.815102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.815102 (E_RNA) where: Base-Base interactions energy: -361.209 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.945 local terms energy: -220.661763 where: bonds (distance) C4'-P energy: -53.337 bonds (distance) P-C4' energy: -60.002 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -25.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -477.281760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.281760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.281760 (E_RNA) where: Base-Base interactions energy: -276.242 where: short stacking energy: -135.965 Base-Backbone interact. energy: -0.787 local terms energy: -200.253077 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -56.238 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -16.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -277.761044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.761044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.761044 (E_RNA) where: Base-Base interactions energy: -94.235 where: short stacking energy: -88.704 Base-Backbone interact. energy: -2.197 local terms energy: -181.329153 where: bonds (distance) C4'-P energy: -57.678 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -1.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1090.413373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.413373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.413373 (E_RNA) where: Base-Base interactions energy: -757.386 where: short stacking energy: -316.024 Base-Backbone interact. energy: 0.865 local terms energy: -333.892341 where: bonds (distance) C4'-P energy: -62.710 bonds (distance) P-C4' energy: -60.217 flat angles C4'-P-C4' energy: -66.793 flat angles P-C4'-P energy: -48.824 tors. eta vs tors. theta energy: -95.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1072.590972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.590972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.590972 (E_RNA) where: Base-Base interactions energy: -719.501 where: short stacking energy: -319.421 Base-Backbone interact. energy: -0.655 local terms energy: -352.434797 where: bonds (distance) C4'-P energy: -58.306 bonds (distance) P-C4' energy: -64.128 flat angles C4'-P-C4' energy: -76.091 flat angles P-C4'-P energy: -49.624 tors. eta vs tors. theta energy: -104.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1035.016913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.016913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.016913 (E_RNA) where: Base-Base interactions energy: -710.957 where: short stacking energy: -290.264 Base-Backbone interact. energy: -2.604 local terms energy: -321.456787 where: bonds (distance) C4'-P energy: -58.821 bonds (distance) P-C4' energy: -63.067 flat angles C4'-P-C4' energy: -66.450 flat angles P-C4'-P energy: -48.450 tors. eta vs tors. theta energy: -84.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -947.444651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.444651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.444651 (E_RNA) where: Base-Base interactions energy: -645.744 where: short stacking energy: -286.393 Base-Backbone interact. energy: -0.299 local terms energy: -301.401000 where: bonds (distance) C4'-P energy: -49.947 bonds (distance) P-C4' energy: -65.854 flat angles C4'-P-C4' energy: -63.937 flat angles P-C4'-P energy: -43.160 tors. eta vs tors. theta energy: -78.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -887.355860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.355860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.355860 (E_RNA) where: Base-Base interactions energy: -622.596 where: short stacking energy: -261.724 Base-Backbone interact. energy: 3.888 local terms energy: -268.648094 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -56.032 flat angles C4'-P-C4' energy: -51.190 flat angles P-C4'-P energy: -47.416 tors. eta vs tors. theta energy: -66.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -764.656211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.656211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.656211 (E_RNA) where: Base-Base interactions energy: -487.109 where: short stacking energy: -254.819 Base-Backbone interact. energy: -0.507 local terms energy: -277.039559 where: bonds (distance) C4'-P energy: -55.050 bonds (distance) P-C4' energy: -64.604 flat angles C4'-P-C4' energy: -63.592 flat angles P-C4'-P energy: -41.159 tors. eta vs tors. theta energy: -52.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -646.543584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.543584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.543584 (E_RNA) where: Base-Base interactions energy: -400.938 where: short stacking energy: -201.859 Base-Backbone interact. energy: 2.897 local terms energy: -248.503155 where: bonds (distance) C4'-P energy: -56.856 bonds (distance) P-C4' energy: -53.443 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -582.751429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.751429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.751429 (E_RNA) where: Base-Base interactions energy: -345.367 where: short stacking energy: -163.294 Base-Backbone interact. energy: -0.893 local terms energy: -236.491364 where: bonds (distance) C4'-P energy: -50.187 bonds (distance) P-C4' energy: -66.739 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -411.531253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.531253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.531253 (E_RNA) where: Base-Base interactions energy: -221.677 where: short stacking energy: -101.757 Base-Backbone interact. energy: -1.351 local terms energy: -188.503974 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -58.537 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -2.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -279.123274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.123274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.123274 (E_RNA) where: Base-Base interactions energy: -108.575 where: short stacking energy: -65.479 Base-Backbone interact. energy: -1.766 local terms energy: -168.782358 where: bonds (distance) C4'-P energy: -60.475 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: 11.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1106.525844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.525844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.525844 (E_RNA) where: Base-Base interactions energy: -748.975 where: short stacking energy: -320.215 Base-Backbone interact. energy: -1.025 local terms energy: -356.525809 where: bonds (distance) C4'-P energy: -65.595 bonds (distance) P-C4' energy: -69.813 flat angles C4'-P-C4' energy: -73.675 flat angles P-C4'-P energy: -45.660 tors. eta vs tors. theta energy: -101.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1068.408264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.408264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.408264 (E_RNA) where: Base-Base interactions energy: -719.227 where: short stacking energy: -345.296 Base-Backbone interact. energy: -0.921 local terms energy: -348.260149 where: bonds (distance) C4'-P energy: -56.461 bonds (distance) P-C4' energy: -61.511 flat angles C4'-P-C4' energy: -71.538 flat angles P-C4'-P energy: -58.687 tors. eta vs tors. theta energy: -100.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1025.749546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.749546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.749546 (E_RNA) where: Base-Base interactions energy: -712.031 where: short stacking energy: -296.686 Base-Backbone interact. energy: 2.527 local terms energy: -316.245355 where: bonds (distance) C4'-P energy: -54.044 bonds (distance) P-C4' energy: -67.053 flat angles C4'-P-C4' energy: -71.167 flat angles P-C4'-P energy: -41.142 tors. eta vs tors. theta energy: -82.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -969.827044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.827044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.827044 (E_RNA) where: Base-Base interactions energy: -645.047 where: short stacking energy: -274.413 Base-Backbone interact. energy: -1.567 local terms energy: -323.213436 where: bonds (distance) C4'-P energy: -59.127 bonds (distance) P-C4' energy: -61.993 flat angles C4'-P-C4' energy: -70.261 flat angles P-C4'-P energy: -50.589 tors. eta vs tors. theta energy: -81.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -903.900608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.900608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.900608 (E_RNA) where: Base-Base interactions energy: -605.093 where: short stacking energy: -271.660 Base-Backbone interact. energy: -0.986 local terms energy: -297.821787 where: bonds (distance) C4'-P energy: -61.001 bonds (distance) P-C4' energy: -49.180 flat angles C4'-P-C4' energy: -68.855 flat angles P-C4'-P energy: -43.641 tors. eta vs tors. theta energy: -75.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -746.364258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.364258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.364258 (E_RNA) where: Base-Base interactions energy: -464.072 where: short stacking energy: -221.854 Base-Backbone interact. energy: -0.942 local terms energy: -281.350127 where: bonds (distance) C4'-P energy: -57.653 bonds (distance) P-C4' energy: -57.745 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -51.024 tors. eta vs tors. theta energy: -58.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -688.174196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.174196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.174196 (E_RNA) where: Base-Base interactions energy: -431.968 where: short stacking energy: -201.194 Base-Backbone interact. energy: -0.418 local terms energy: -255.788009 where: bonds (distance) C4'-P energy: -59.633 bonds (distance) P-C4' energy: -60.665 flat angles C4'-P-C4' energy: -64.460 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -594.459906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.459906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.459906 (E_RNA) where: Base-Base interactions energy: -366.347 where: short stacking energy: -164.756 Base-Backbone interact. energy: -1.395 local terms energy: -226.718246 where: bonds (distance) C4'-P energy: -57.651 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -63.270 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -31.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -416.032474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.032474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.032474 (E_RNA) where: Base-Base interactions energy: -217.780 where: short stacking energy: -116.084 Base-Backbone interact. energy: 0.113 local terms energy: -198.365546 where: bonds (distance) C4'-P energy: -51.219 bonds (distance) P-C4' energy: -56.358 flat angles C4'-P-C4' energy: -60.894 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -8.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -246.265921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.265921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.265921 (E_RNA) where: Base-Base interactions energy: -76.704 where: short stacking energy: -57.328 Base-Backbone interact. energy: 0.302 local terms energy: -169.864305 where: bonds (distance) C4'-P energy: -58.459 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: 11.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1074.698496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.698496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.698496 (E_RNA) where: Base-Base interactions energy: -734.133 where: short stacking energy: -308.909 Base-Backbone interact. energy: -0.820 local terms energy: -339.746084 where: bonds (distance) C4'-P energy: -68.806 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -67.076 flat angles P-C4'-P energy: -52.115 tors. eta vs tors. theta energy: -97.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1046.044881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.044881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.044881 (E_RNA) where: Base-Base interactions energy: -720.664 where: short stacking energy: -313.328 Base-Backbone interact. energy: -1.741 local terms energy: -323.640109 where: bonds (distance) C4'-P energy: -56.675 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -67.219 flat angles P-C4'-P energy: -46.538 tors. eta vs tors. theta energy: -99.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1046.751733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.751733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.751733 (E_RNA) where: Base-Base interactions energy: -715.475 where: short stacking energy: -303.878 Base-Backbone interact. energy: -1.864 local terms energy: -329.412845 where: bonds (distance) C4'-P energy: -63.424 bonds (distance) P-C4' energy: -62.700 flat angles C4'-P-C4' energy: -70.363 flat angles P-C4'-P energy: -44.604 tors. eta vs tors. theta energy: -88.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -975.241343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.241343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.241343 (E_RNA) where: Base-Base interactions energy: -635.052 where: short stacking energy: -288.089 Base-Backbone interact. energy: -1.760 local terms energy: -338.430052 where: bonds (distance) C4'-P energy: -72.948 bonds (distance) P-C4' energy: -59.516 flat angles C4'-P-C4' energy: -68.283 flat angles P-C4'-P energy: -45.405 tors. eta vs tors. theta energy: -92.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -933.461222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.461222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.461222 (E_RNA) where: Base-Base interactions energy: -626.485 where: short stacking energy: -269.469 Base-Backbone interact. energy: 1.123 local terms energy: -308.098732 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -59.951 flat angles C4'-P-C4' energy: -75.450 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -86.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -783.986436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.986436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.986436 (E_RNA) where: Base-Base interactions energy: -507.213 where: short stacking energy: -253.923 Base-Backbone interact. energy: -1.160 local terms energy: -275.612741 where: bonds (distance) C4'-P energy: -64.948 bonds (distance) P-C4' energy: -59.749 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -71.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -699.910126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.910126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.910126 (E_RNA) where: Base-Base interactions energy: -457.548 where: short stacking energy: -209.201 Base-Backbone interact. energy: -1.021 local terms energy: -241.340777 where: bonds (distance) C4'-P energy: -59.822 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -57.999 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -603.083389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.083389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.083389 (E_RNA) where: Base-Base interactions energy: -376.945 where: short stacking energy: -169.360 Base-Backbone interact. energy: 3.199 local terms energy: -229.337036 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -52.631 flat angles C4'-P-C4' energy: -58.787 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -395.932247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.932247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.932247 (E_RNA) where: Base-Base interactions energy: -204.422 where: short stacking energy: -119.465 Base-Backbone interact. energy: 0.001 local terms energy: -191.511189 where: bonds (distance) C4'-P energy: -52.383 bonds (distance) P-C4' energy: -60.290 flat angles C4'-P-C4' energy: -54.914 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -4.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -264.668653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.668653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.668653 (E_RNA) where: Base-Base interactions energy: -90.455 where: short stacking energy: -87.418 Base-Backbone interact. energy: 1.356 local terms energy: -175.569505 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -53.081 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -2.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1079.737374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.737374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.737374 (E_RNA) where: Base-Base interactions energy: -729.401 where: short stacking energy: -319.282 Base-Backbone interact. energy: 0.586 local terms energy: -350.921792 where: bonds (distance) C4'-P energy: -63.661 bonds (distance) P-C4' energy: -69.864 flat angles C4'-P-C4' energy: -66.349 flat angles P-C4'-P energy: -51.939 tors. eta vs tors. theta energy: -99.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1059.721317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.721317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.721317 (E_RNA) where: Base-Base interactions energy: -732.407 where: short stacking energy: -306.310 Base-Backbone interact. energy: -1.081 local terms energy: -326.234032 where: bonds (distance) C4'-P energy: -65.933 bonds (distance) P-C4' energy: -59.455 flat angles C4'-P-C4' energy: -70.018 flat angles P-C4'-P energy: -48.498 tors. eta vs tors. theta energy: -82.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1038.868326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.868326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.868326 (E_RNA) where: Base-Base interactions energy: -692.271 where: short stacking energy: -316.162 Base-Backbone interact. energy: -1.959 local terms energy: -344.637951 where: bonds (distance) C4'-P energy: -61.106 bonds (distance) P-C4' energy: -64.100 flat angles C4'-P-C4' energy: -67.886 flat angles P-C4'-P energy: -53.215 tors. eta vs tors. theta energy: -98.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -979.659978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.659978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.659978 (E_RNA) where: Base-Base interactions energy: -658.330 where: short stacking energy: -288.697 Base-Backbone interact. energy: -2.867 local terms energy: -318.462701 where: bonds (distance) C4'-P energy: -57.726 bonds (distance) P-C4' energy: -56.596 flat angles C4'-P-C4' energy: -73.654 flat angles P-C4'-P energy: -45.818 tors. eta vs tors. theta energy: -84.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -906.552798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.552798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.552798 (E_RNA) where: Base-Base interactions energy: -613.530 where: short stacking energy: -255.924 Base-Backbone interact. energy: -0.660 local terms energy: -292.363353 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -58.279 flat angles C4'-P-C4' energy: -71.290 flat angles P-C4'-P energy: -41.331 tors. eta vs tors. theta energy: -74.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -748.013658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.013658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.013658 (E_RNA) where: Base-Base interactions energy: -502.142 where: short stacking energy: -234.194 Base-Backbone interact. energy: -0.383 local terms energy: -245.489007 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -55.272 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -58.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -725.763955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.763955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.763955 (E_RNA) where: Base-Base interactions energy: -446.830 where: short stacking energy: -212.666 Base-Backbone interact. energy: -0.519 local terms energy: -278.414464 where: bonds (distance) C4'-P energy: -64.376 bonds (distance) P-C4' energy: -63.518 flat angles C4'-P-C4' energy: -64.970 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -583.061187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.061187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.061187 (E_RNA) where: Base-Base interactions energy: -361.268 where: short stacking energy: -167.636 Base-Backbone interact. energy: -0.977 local terms energy: -220.816495 where: bonds (distance) C4'-P energy: -56.348 bonds (distance) P-C4' energy: -54.046 flat angles C4'-P-C4' energy: -53.412 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -446.876225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.876225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.876225 (E_RNA) where: Base-Base interactions energy: -240.467 where: short stacking energy: -131.481 Base-Backbone interact. energy: -1.161 local terms energy: -205.249000 where: bonds (distance) C4'-P energy: -54.879 bonds (distance) P-C4' energy: -60.843 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -263.347845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.347845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.347845 (E_RNA) where: Base-Base interactions energy: -104.879 where: short stacking energy: -78.598 Base-Backbone interact. energy: 1.373 local terms energy: -159.841882 where: bonds (distance) C4'-P energy: -60.357 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: 25.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1078.978882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.978882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.978882 (E_RNA) where: Base-Base interactions energy: -749.850 where: short stacking energy: -320.296 Base-Backbone interact. energy: -0.385 local terms energy: -328.743419 where: bonds (distance) C4'-P energy: -55.143 bonds (distance) P-C4' energy: -67.349 flat angles C4'-P-C4' energy: -71.340 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -101.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1048.400836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.400836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.400836 (E_RNA) where: Base-Base interactions energy: -720.890 where: short stacking energy: -309.624 Base-Backbone interact. energy: -3.521 local terms energy: -323.990297 where: bonds (distance) C4'-P energy: -59.211 bonds (distance) P-C4' energy: -60.000 flat angles C4'-P-C4' energy: -77.953 flat angles P-C4'-P energy: -43.742 tors. eta vs tors. theta energy: -83.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1020.529743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.529743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.529743 (E_RNA) where: Base-Base interactions energy: -687.793 where: short stacking energy: -305.830 Base-Backbone interact. energy: -0.643 local terms energy: -332.093958 where: bonds (distance) C4'-P energy: -57.579 bonds (distance) P-C4' energy: -63.630 flat angles C4'-P-C4' energy: -63.517 flat angles P-C4'-P energy: -50.900 tors. eta vs tors. theta energy: -96.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -985.668973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.668973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.668973 (E_RNA) where: Base-Base interactions energy: -660.529 where: short stacking energy: -293.790 Base-Backbone interact. energy: -2.456 local terms energy: -322.683797 where: bonds (distance) C4'-P energy: -54.678 bonds (distance) P-C4' energy: -57.063 flat angles C4'-P-C4' energy: -73.109 flat angles P-C4'-P energy: -52.561 tors. eta vs tors. theta energy: -85.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -950.999164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.999164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.999164 (E_RNA) where: Base-Base interactions energy: -650.604 where: short stacking energy: -277.107 Base-Backbone interact. energy: -1.750 local terms energy: -298.644850 where: bonds (distance) C4'-P energy: -57.807 bonds (distance) P-C4' energy: -58.213 flat angles C4'-P-C4' energy: -64.818 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -82.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -769.601214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.601214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.601214 (E_RNA) where: Base-Base interactions energy: -509.266 where: short stacking energy: -223.030 Base-Backbone interact. energy: -1.374 local terms energy: -258.960354 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -60.643 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -667.700063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.700063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.700063 (E_RNA) where: Base-Base interactions energy: -428.001 where: short stacking energy: -202.179 Base-Backbone interact. energy: -0.841 local terms energy: -238.858779 where: bonds (distance) C4'-P energy: -54.111 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -58.803 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -617.518136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.518136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.518136 (E_RNA) where: Base-Base interactions energy: -383.225 where: short stacking energy: -162.842 Base-Backbone interact. energy: 3.163 local terms energy: -237.455637 where: bonds (distance) C4'-P energy: -57.461 bonds (distance) P-C4' energy: -65.517 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -470.362669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.362669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.362669 (E_RNA) where: Base-Base interactions energy: -281.572 where: short stacking energy: -137.887 Base-Backbone interact. energy: -0.648 local terms energy: -188.142243 where: bonds (distance) C4'-P energy: -49.604 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -14.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -261.801683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.801683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.801683 (E_RNA) where: Base-Base interactions energy: -111.731 where: short stacking energy: -85.243 Base-Backbone interact. energy: 8.221 local terms energy: -158.291739 where: bonds (distance) C4'-P energy: -53.811 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: 5.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1074.822137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.822137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.822137 (E_RNA) where: Base-Base interactions energy: -755.594 where: short stacking energy: -316.401 Base-Backbone interact. energy: 0.992 local terms energy: -320.220438 where: bonds (distance) C4'-P energy: -59.145 bonds (distance) P-C4' energy: -56.239 flat angles C4'-P-C4' energy: -69.785 flat angles P-C4'-P energy: -44.625 tors. eta vs tors. theta energy: -90.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1059.737024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.737024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.737024 (E_RNA) where: Base-Base interactions energy: -716.360 where: short stacking energy: -334.338 Base-Backbone interact. energy: -0.457 local terms energy: -342.919876 where: bonds (distance) C4'-P energy: -63.029 bonds (distance) P-C4' energy: -56.890 flat angles C4'-P-C4' energy: -71.451 flat angles P-C4'-P energy: -51.185 tors. eta vs tors. theta energy: -100.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1034.035408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.035408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.035408 (E_RNA) where: Base-Base interactions energy: -712.963 where: short stacking energy: -306.262 Base-Backbone interact. energy: -0.009 local terms energy: -321.063593 where: bonds (distance) C4'-P energy: -62.319 bonds (distance) P-C4' energy: -60.928 flat angles C4'-P-C4' energy: -66.582 flat angles P-C4'-P energy: -45.074 tors. eta vs tors. theta energy: -86.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -991.598529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.598529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.598529 (E_RNA) where: Base-Base interactions energy: -670.155 where: short stacking energy: -298.129 Base-Backbone interact. energy: -2.311 local terms energy: -319.132913 where: bonds (distance) C4'-P energy: -56.974 bonds (distance) P-C4' energy: -60.330 flat angles C4'-P-C4' energy: -66.287 flat angles P-C4'-P energy: -48.783 tors. eta vs tors. theta energy: -86.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -959.389401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.389401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.389401 (E_RNA) where: Base-Base interactions energy: -652.795 where: short stacking energy: -274.189 Base-Backbone interact. energy: -0.798 local terms energy: -305.796589 where: bonds (distance) C4'-P energy: -64.965 bonds (distance) P-C4' energy: -57.815 flat angles C4'-P-C4' energy: -64.163 flat angles P-C4'-P energy: -42.628 tors. eta vs tors. theta energy: -76.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -830.004609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.004609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.004609 (E_RNA) where: Base-Base interactions energy: -557.559 where: short stacking energy: -253.067 Base-Backbone interact. energy: 0.184 local terms energy: -272.628765 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -55.007 flat angles C4'-P-C4' energy: -61.439 flat angles P-C4'-P energy: -49.682 tors. eta vs tors. theta energy: -61.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -658.165281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.165281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.165281 (E_RNA) where: Base-Base interactions energy: -427.047 where: short stacking energy: -189.963 Base-Backbone interact. energy: -0.218 local terms energy: -230.900160 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -53.035 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -623.701948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.701948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.701948 (E_RNA) where: Base-Base interactions energy: -380.577 where: short stacking energy: -175.791 Base-Backbone interact. energy: -0.429 local terms energy: -242.696637 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -60.346 flat angles C4'-P-C4' energy: -65.475 flat angles P-C4'-P energy: -40.049 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -489.026544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.026544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.026544 (E_RNA) where: Base-Base interactions energy: -295.711 where: short stacking energy: -141.162 Base-Backbone interact. energy: -0.844 local terms energy: -192.471848 where: bonds (distance) C4'-P energy: -50.735 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -270.566040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.566040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.566040 (E_RNA) where: Base-Base interactions energy: -93.336 where: short stacking energy: -82.104 Base-Backbone interact. energy: -0.919 local terms energy: -176.310422 where: bonds (distance) C4'-P energy: -52.238 bonds (distance) P-C4' energy: -53.708 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -3.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1076.028807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.028807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.028807 (E_RNA) where: Base-Base interactions energy: -739.045 where: short stacking energy: -304.963 Base-Backbone interact. energy: 1.698 local terms energy: -338.681852 where: bonds (distance) C4'-P energy: -64.248 bonds (distance) P-C4' energy: -61.661 flat angles C4'-P-C4' energy: -70.529 flat angles P-C4'-P energy: -52.465 tors. eta vs tors. theta energy: -89.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1056.001593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.001593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.001593 (E_RNA) where: Base-Base interactions energy: -708.952 where: short stacking energy: -326.076 Base-Backbone interact. energy: -1.378 local terms energy: -345.671232 where: bonds (distance) C4'-P energy: -66.233 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -73.966 flat angles P-C4'-P energy: -44.919 tors. eta vs tors. theta energy: -104.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1023.621472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.621472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.621472 (E_RNA) where: Base-Base interactions energy: -703.308 where: short stacking energy: -291.312 Base-Backbone interact. energy: -3.252 local terms energy: -317.061445 where: bonds (distance) C4'-P energy: -64.456 bonds (distance) P-C4' energy: -59.728 flat angles C4'-P-C4' energy: -62.663 flat angles P-C4'-P energy: -45.455 tors. eta vs tors. theta energy: -84.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -977.881526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.881526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.881526 (E_RNA) where: Base-Base interactions energy: -679.542 where: short stacking energy: -293.730 Base-Backbone interact. energy: -0.795 local terms energy: -297.544424 where: bonds (distance) C4'-P energy: -53.703 bonds (distance) P-C4' energy: -56.536 flat angles C4'-P-C4' energy: -63.738 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -88.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -951.201571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.201571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.201571 (E_RNA) where: Base-Base interactions energy: -651.466 where: short stacking energy: -272.041 Base-Backbone interact. energy: 1.271 local terms energy: -301.006621 where: bonds (distance) C4'-P energy: -54.794 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -65.693 flat angles P-C4'-P energy: -47.343 tors. eta vs tors. theta energy: -82.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -828.618087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.618087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.618087 (E_RNA) where: Base-Base interactions energy: -540.184 where: short stacking energy: -276.317 Base-Backbone interact. energy: -0.248 local terms energy: -288.186389 where: bonds (distance) C4'-P energy: -58.258 bonds (distance) P-C4' energy: -58.416 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -85.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -658.151242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.151242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.151242 (E_RNA) where: Base-Base interactions energy: -411.274 where: short stacking energy: -206.350 Base-Backbone interact. energy: -0.717 local terms energy: -246.159994 where: bonds (distance) C4'-P energy: -64.550 bonds (distance) P-C4' energy: -56.789 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -585.785713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.785713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.785713 (E_RNA) where: Base-Base interactions energy: -355.184 where: short stacking energy: -173.463 Base-Backbone interact. energy: 4.217 local terms energy: -234.818654 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -60.531 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -530.468067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.468067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.468067 (E_RNA) where: Base-Base interactions energy: -302.059 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.947 local terms energy: -227.461193 where: bonds (distance) C4'-P energy: -56.401 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -32.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -274.028170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.028170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.028170 (E_RNA) where: Base-Base interactions energy: -92.213 where: short stacking energy: -76.848 Base-Backbone interact. energy: -0.586 local terms energy: -181.229665 where: bonds (distance) C4'-P energy: -54.289 bonds (distance) P-C4' energy: -53.963 flat angles C4'-P-C4' energy: -46.714 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: 6.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1092.167591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.167591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.167591 (E_RNA) where: Base-Base interactions energy: -751.205 where: short stacking energy: -319.717 Base-Backbone interact. energy: -1.659 local terms energy: -339.304139 where: bonds (distance) C4'-P energy: -66.822 bonds (distance) P-C4' energy: -61.575 flat angles C4'-P-C4' energy: -73.052 flat angles P-C4'-P energy: -47.645 tors. eta vs tors. theta energy: -90.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1056.034475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.034475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.034475 (E_RNA) where: Base-Base interactions energy: -705.969 where: short stacking energy: -317.082 Base-Backbone interact. energy: -0.898 local terms energy: -349.167577 where: bonds (distance) C4'-P energy: -61.689 bonds (distance) P-C4' energy: -61.935 flat angles C4'-P-C4' energy: -72.479 flat angles P-C4'-P energy: -45.475 tors. eta vs tors. theta energy: -107.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1044.054244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.054244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.054244 (E_RNA) where: Base-Base interactions energy: -730.577 where: short stacking energy: -317.286 Base-Backbone interact. energy: -1.960 local terms energy: -311.516828 where: bonds (distance) C4'-P energy: -59.327 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -70.148 flat angles P-C4'-P energy: -47.986 tors. eta vs tors. theta energy: -88.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -984.360035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.360035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.360035 (E_RNA) where: Base-Base interactions energy: -674.636 where: short stacking energy: -297.395 Base-Backbone interact. energy: -1.213 local terms energy: -308.510763 where: bonds (distance) C4'-P energy: -57.995 bonds (distance) P-C4' energy: -52.460 flat angles C4'-P-C4' energy: -65.051 flat angles P-C4'-P energy: -43.741 tors. eta vs tors. theta energy: -89.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -921.868511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.868511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.868511 (E_RNA) where: Base-Base interactions energy: -601.812 where: short stacking energy: -251.556 Base-Backbone interact. energy: -1.520 local terms energy: -318.536236 where: bonds (distance) C4'-P energy: -62.762 bonds (distance) P-C4' energy: -65.047 flat angles C4'-P-C4' energy: -64.441 flat angles P-C4'-P energy: -49.631 tors. eta vs tors. theta energy: -76.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -773.221537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.221537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.221537 (E_RNA) where: Base-Base interactions energy: -506.017 where: short stacking energy: -231.059 Base-Backbone interact. energy: 2.896 local terms energy: -270.099825 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -63.726 flat angles C4'-P-C4' energy: -58.757 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -69.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -653.089280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.089280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.089280 (E_RNA) where: Base-Base interactions energy: -390.091 where: short stacking energy: -189.298 Base-Backbone interact. energy: -0.697 local terms energy: -262.300787 where: bonds (distance) C4'-P energy: -59.229 bonds (distance) P-C4' energy: -62.191 flat angles C4'-P-C4' energy: -53.683 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -620.522600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.522600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.522600 (E_RNA) where: Base-Base interactions energy: -391.673 where: short stacking energy: -186.976 Base-Backbone interact. energy: -1.794 local terms energy: -227.056043 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -53.670 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -480.952481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.952481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.952481 (E_RNA) where: Base-Base interactions energy: -275.501 where: short stacking energy: -145.069 Base-Backbone interact. energy: 2.678 local terms energy: -208.129124 where: bonds (distance) C4'-P energy: -61.804 bonds (distance) P-C4' energy: -56.661 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -266.859305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.859305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.859305 (E_RNA) where: Base-Base interactions energy: -110.423 where: short stacking energy: -90.606 Base-Backbone interact. energy: 3.550 local terms energy: -159.986699 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -6.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1086.910785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.910785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.910785 (E_RNA) where: Base-Base interactions energy: -724.045 where: short stacking energy: -324.307 Base-Backbone interact. energy: -0.466 local terms energy: -362.400559 where: bonds (distance) C4'-P energy: -62.834 bonds (distance) P-C4' energy: -70.283 flat angles C4'-P-C4' energy: -72.718 flat angles P-C4'-P energy: -51.545 tors. eta vs tors. theta energy: -105.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1067.058289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.058289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.058289 (E_RNA) where: Base-Base interactions energy: -740.753 where: short stacking energy: -312.825 Base-Backbone interact. energy: -0.757 local terms energy: -325.548411 where: bonds (distance) C4'-P energy: -59.539 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -72.645 flat angles P-C4'-P energy: -43.765 tors. eta vs tors. theta energy: -96.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1012.095064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.095064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.095064 (E_RNA) where: Base-Base interactions energy: -699.695 where: short stacking energy: -306.916 Base-Backbone interact. energy: -1.210 local terms energy: -311.190532 where: bonds (distance) C4'-P energy: -54.512 bonds (distance) P-C4' energy: -67.851 flat angles C4'-P-C4' energy: -61.051 flat angles P-C4'-P energy: -43.948 tors. eta vs tors. theta energy: -83.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -988.371332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.371332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.371332 (E_RNA) where: Base-Base interactions energy: -676.366 where: short stacking energy: -279.198 Base-Backbone interact. energy: -0.050 local terms energy: -311.955897 where: bonds (distance) C4'-P energy: -59.820 bonds (distance) P-C4' energy: -55.963 flat angles C4'-P-C4' energy: -62.472 flat angles P-C4'-P energy: -47.718 tors. eta vs tors. theta energy: -85.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -960.807548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.807548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.807548 (E_RNA) where: Base-Base interactions energy: -642.565 where: short stacking energy: -277.643 Base-Backbone interact. energy: -2.994 local terms energy: -315.248671 where: bonds (distance) C4'-P energy: -64.369 bonds (distance) P-C4' energy: -61.338 flat angles C4'-P-C4' energy: -65.220 flat angles P-C4'-P energy: -47.621 tors. eta vs tors. theta energy: -76.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -781.074980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.074980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.074980 (E_RNA) where: Base-Base interactions energy: -514.824 where: short stacking energy: -246.992 Base-Backbone interact. energy: -1.743 local terms energy: -264.508223 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -56.347 flat angles C4'-P-C4' energy: -59.467 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -61.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -655.793492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.793492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.793492 (E_RNA) where: Base-Base interactions energy: -412.594 where: short stacking energy: -207.877 Base-Backbone interact. energy: -0.628 local terms energy: -242.571713 where: bonds (distance) C4'-P energy: -50.569 bonds (distance) P-C4' energy: -55.302 flat angles C4'-P-C4' energy: -58.119 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -612.761475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.761475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.761475 (E_RNA) where: Base-Base interactions energy: -389.659 where: short stacking energy: -180.554 Base-Backbone interact. energy: -1.560 local terms energy: -221.542707 where: bonds (distance) C4'-P energy: -51.986 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -57.435 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -475.867983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.867983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.867983 (E_RNA) where: Base-Base interactions energy: -261.387 where: short stacking energy: -139.567 Base-Backbone interact. energy: -1.600 local terms energy: -212.880410 where: bonds (distance) C4'-P energy: -58.571 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -39.060 tors. eta vs tors. theta energy: -19.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -272.464088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.464088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.464088 (E_RNA) where: Base-Base interactions energy: -86.373 where: short stacking energy: -67.777 Base-Backbone interact. energy: -1.038 local terms energy: -185.052450 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -59.873 flat angles C4'-P-C4' energy: -58.198 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: 5.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1080.895817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.895817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.895817 (E_RNA) where: Base-Base interactions energy: -734.019 where: short stacking energy: -321.708 Base-Backbone interact. energy: -0.961 local terms energy: -345.915862 where: bonds (distance) C4'-P energy: -54.125 bonds (distance) P-C4' energy: -68.074 flat angles C4'-P-C4' energy: -75.107 flat angles P-C4'-P energy: -46.028 tors. eta vs tors. theta energy: -102.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1072.222614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.222614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.222614 (E_RNA) where: Base-Base interactions energy: -742.094 where: short stacking energy: -312.504 Base-Backbone interact. energy: -1.093 local terms energy: -329.035441 where: bonds (distance) C4'-P energy: -56.139 bonds (distance) P-C4' energy: -59.656 flat angles C4'-P-C4' energy: -74.230 flat angles P-C4'-P energy: -46.917 tors. eta vs tors. theta energy: -92.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1023.558496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.558496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.558496 (E_RNA) where: Base-Base interactions energy: -699.122 where: short stacking energy: -287.955 Base-Backbone interact. energy: 1.847 local terms energy: -326.283296 where: bonds (distance) C4'-P energy: -71.721 bonds (distance) P-C4' energy: -53.296 flat angles C4'-P-C4' energy: -68.477 flat angles P-C4'-P energy: -51.573 tors. eta vs tors. theta energy: -81.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -962.856940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.856940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.856940 (E_RNA) where: Base-Base interactions energy: -652.602 where: short stacking energy: -270.787 Base-Backbone interact. energy: -1.423 local terms energy: -308.832320 where: bonds (distance) C4'-P energy: -55.645 bonds (distance) P-C4' energy: -64.487 flat angles C4'-P-C4' energy: -60.726 flat angles P-C4'-P energy: -52.627 tors. eta vs tors. theta energy: -75.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -953.593168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.593168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.593168 (E_RNA) where: Base-Base interactions energy: -644.662 where: short stacking energy: -272.708 Base-Backbone interact. energy: 0.897 local terms energy: -309.828295 where: bonds (distance) C4'-P energy: -56.646 bonds (distance) P-C4' energy: -65.505 flat angles C4'-P-C4' energy: -60.745 flat angles P-C4'-P energy: -50.777 tors. eta vs tors. theta energy: -76.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -775.435829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.435829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.435829 (E_RNA) where: Base-Base interactions energy: -492.184 where: short stacking energy: -226.129 Base-Backbone interact. energy: -2.359 local terms energy: -280.892623 where: bonds (distance) C4'-P energy: -54.580 bonds (distance) P-C4' energy: -61.579 flat angles C4'-P-C4' energy: -67.191 flat angles P-C4'-P energy: -43.670 tors. eta vs tors. theta energy: -53.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -661.183965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.183965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.183965 (E_RNA) where: Base-Base interactions energy: -412.934 where: short stacking energy: -199.281 Base-Backbone interact. energy: -1.413 local terms energy: -246.836518 where: bonds (distance) C4'-P energy: -54.979 bonds (distance) P-C4' energy: -60.224 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -647.593937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.593937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.593937 (E_RNA) where: Base-Base interactions energy: -421.797 where: short stacking energy: -191.653 Base-Backbone interact. energy: -1.167 local terms energy: -224.630226 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -52.709 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -501.371614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.371614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.371614 (E_RNA) where: Base-Base interactions energy: -293.759 where: short stacking energy: -146.717 Base-Backbone interact. energy: -0.605 local terms energy: -207.007572 where: bonds (distance) C4'-P energy: -59.474 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -271.477243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.477243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.477243 (E_RNA) where: Base-Base interactions energy: -96.643 where: short stacking energy: -72.096 Base-Backbone interact. energy: -1.323 local terms energy: -173.511586 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -64.460 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: 4.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1092.250786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.250786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.250786 (E_RNA) where: Base-Base interactions energy: -749.169 where: short stacking energy: -316.769 Base-Backbone interact. energy: -1.120 local terms energy: -341.962182 where: bonds (distance) C4'-P energy: -62.881 bonds (distance) P-C4' energy: -68.210 flat angles C4'-P-C4' energy: -66.012 flat angles P-C4'-P energy: -51.289 tors. eta vs tors. theta energy: -93.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1064.640933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.640933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.640933 (E_RNA) where: Base-Base interactions energy: -721.785 where: short stacking energy: -300.300 Base-Backbone interact. energy: -0.567 local terms energy: -342.289390 where: bonds (distance) C4'-P energy: -57.208 bonds (distance) P-C4' energy: -64.445 flat angles C4'-P-C4' energy: -72.303 flat angles P-C4'-P energy: -48.910 tors. eta vs tors. theta energy: -99.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1048.032528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.032528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.032528 (E_RNA) where: Base-Base interactions energy: -732.282 where: short stacking energy: -297.419 Base-Backbone interact. energy: 1.375 local terms energy: -317.126235 where: bonds (distance) C4'-P energy: -60.859 bonds (distance) P-C4' energy: -66.209 flat angles C4'-P-C4' energy: -60.225 flat angles P-C4'-P energy: -42.602 tors. eta vs tors. theta energy: -87.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -970.815519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.815519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.815519 (E_RNA) where: Base-Base interactions energy: -680.336 where: short stacking energy: -288.532 Base-Backbone interact. energy: 1.249 local terms energy: -291.728196 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -60.376 flat angles C4'-P-C4' energy: -66.907 flat angles P-C4'-P energy: -45.075 tors. eta vs tors. theta energy: -81.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -937.316512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.316512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.316512 (E_RNA) where: Base-Base interactions energy: -638.631 where: short stacking energy: -272.543 Base-Backbone interact. energy: -1.669 local terms energy: -297.016195 where: bonds (distance) C4'-P energy: -51.629 bonds (distance) P-C4' energy: -67.448 flat angles C4'-P-C4' energy: -57.491 flat angles P-C4'-P energy: -44.097 tors. eta vs tors. theta energy: -76.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -837.259296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.259296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.259296 (E_RNA) where: Base-Base interactions energy: -574.456 where: short stacking energy: -248.731 Base-Backbone interact. energy: -1.350 local terms energy: -261.453744 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -60.401 flat angles C4'-P-C4' energy: -60.447 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -64.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -639.650090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.650090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.650090 (E_RNA) where: Base-Base interactions energy: -397.112 where: short stacking energy: -177.198 Base-Backbone interact. energy: 0.383 local terms energy: -242.920438 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -66.143 flat angles C4'-P-C4' energy: -55.782 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -611.778984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.778984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.778984 (E_RNA) where: Base-Base interactions energy: -368.953 where: short stacking energy: -186.338 Base-Backbone interact. energy: -0.613 local terms energy: -242.212639 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -59.997 flat angles C4'-P-C4' energy: -61.012 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -569.530959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.530959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.530959 (E_RNA) where: Base-Base interactions energy: -337.840 where: short stacking energy: -161.405 Base-Backbone interact. energy: -1.673 local terms energy: -230.018426 where: bonds (distance) C4'-P energy: -54.236 bonds (distance) P-C4' energy: -52.257 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -302.752309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.752309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.752309 (E_RNA) where: Base-Base interactions energy: -121.082 where: short stacking energy: -115.597 Base-Backbone interact. energy: -1.006 local terms energy: -180.664643 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -56.653 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -6.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1085.891808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.891808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.891808 (E_RNA) where: Base-Base interactions energy: -747.113 where: short stacking energy: -317.183 Base-Backbone interact. energy: -1.156 local terms energy: -337.623552 where: bonds (distance) C4'-P energy: -58.171 bonds (distance) P-C4' energy: -61.971 flat angles C4'-P-C4' energy: -72.581 flat angles P-C4'-P energy: -47.610 tors. eta vs tors. theta energy: -97.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1084.058477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.058477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.058477 (E_RNA) where: Base-Base interactions energy: -730.516 where: short stacking energy: -313.661 Base-Backbone interact. energy: 1.660 local terms energy: -355.202662 where: bonds (distance) C4'-P energy: -59.467 bonds (distance) P-C4' energy: -68.627 flat angles C4'-P-C4' energy: -69.372 flat angles P-C4'-P energy: -53.045 tors. eta vs tors. theta energy: -104.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1030.000508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.000508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.000508 (E_RNA) where: Base-Base interactions energy: -685.628 where: short stacking energy: -301.324 Base-Backbone interact. energy: -1.640 local terms energy: -342.732255 where: bonds (distance) C4'-P energy: -69.110 bonds (distance) P-C4' energy: -70.203 flat angles C4'-P-C4' energy: -67.007 flat angles P-C4'-P energy: -50.317 tors. eta vs tors. theta energy: -86.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1012.518264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.518264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.518264 (E_RNA) where: Base-Base interactions energy: -701.751 where: short stacking energy: -321.542 Base-Backbone interact. energy: -1.299 local terms energy: -309.468468 where: bonds (distance) C4'-P energy: -49.563 bonds (distance) P-C4' energy: -56.867 flat angles C4'-P-C4' energy: -68.420 flat angles P-C4'-P energy: -43.654 tors. eta vs tors. theta energy: -90.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -942.377677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.377677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.377677 (E_RNA) where: Base-Base interactions energy: -626.915 where: short stacking energy: -268.786 Base-Backbone interact. energy: -1.211 local terms energy: -314.252280 where: bonds (distance) C4'-P energy: -57.610 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -63.165 flat angles P-C4'-P energy: -55.465 tors. eta vs tors. theta energy: -85.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -863.248961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.248961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.248961 (E_RNA) where: Base-Base interactions energy: -566.737 where: short stacking energy: -273.600 Base-Backbone interact. energy: -1.550 local terms energy: -294.961693 where: bonds (distance) C4'-P energy: -59.892 bonds (distance) P-C4' energy: -56.636 flat angles C4'-P-C4' energy: -63.364 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -77.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -665.988992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.988992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.988992 (E_RNA) where: Base-Base interactions energy: -424.354 where: short stacking energy: -198.850 Base-Backbone interact. energy: -0.437 local terms energy: -241.197121 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -57.171 flat angles C4'-P-C4' energy: -56.926 flat angles P-C4'-P energy: -37.838 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -599.030684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.030684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.030684 (E_RNA) where: Base-Base interactions energy: -379.677 where: short stacking energy: -179.184 Base-Backbone interact. energy: -0.881 local terms energy: -218.472540 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -55.363 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -37.936 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -605.978058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.978058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.978058 (E_RNA) where: Base-Base interactions energy: -361.841 where: short stacking energy: -192.606 Base-Backbone interact. energy: 2.102 local terms energy: -246.239532 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -56.157 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -287.935245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.935245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.935245 (E_RNA) where: Base-Base interactions energy: -118.906 where: short stacking energy: -82.868 Base-Backbone interact. energy: -1.414 local terms energy: -167.614852 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -59.631 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: 3.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1104.225437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.225437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.225437 (E_RNA) where: Base-Base interactions energy: -781.209 where: short stacking energy: -302.195 Base-Backbone interact. energy: -1.631 local terms energy: -321.385165 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -56.335 flat angles C4'-P-C4' energy: -71.564 flat angles P-C4'-P energy: -49.215 tors. eta vs tors. theta energy: -91.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1070.572136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.572136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.572136 (E_RNA) where: Base-Base interactions energy: -730.815 where: short stacking energy: -335.767 Base-Backbone interact. energy: -0.264 local terms energy: -339.493183 where: bonds (distance) C4'-P energy: -60.349 bonds (distance) P-C4' energy: -67.430 flat angles C4'-P-C4' energy: -70.265 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -102.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1020.825166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.825166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.825166 (E_RNA) where: Base-Base interactions energy: -699.444 where: short stacking energy: -292.195 Base-Backbone interact. energy: 3.544 local terms energy: -324.925301 where: bonds (distance) C4'-P energy: -64.447 bonds (distance) P-C4' energy: -60.363 flat angles C4'-P-C4' energy: -70.437 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -88.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -998.191621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.191621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.191621 (E_RNA) where: Base-Base interactions energy: -685.097 where: short stacking energy: -285.422 Base-Backbone interact. energy: -0.794 local terms energy: -312.299942 where: bonds (distance) C4'-P energy: -52.456 bonds (distance) P-C4' energy: -68.823 flat angles C4'-P-C4' energy: -68.092 flat angles P-C4'-P energy: -50.014 tors. eta vs tors. theta energy: -72.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -949.513926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.513926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.513926 (E_RNA) where: Base-Base interactions energy: -639.047 where: short stacking energy: -267.858 Base-Backbone interact. energy: -1.798 local terms energy: -308.669466 where: bonds (distance) C4'-P energy: -54.252 bonds (distance) P-C4' energy: -63.672 flat angles C4'-P-C4' energy: -65.803 flat angles P-C4'-P energy: -43.925 tors. eta vs tors. theta energy: -81.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -837.119115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.119115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.119115 (E_RNA) where: Base-Base interactions energy: -561.785 where: short stacking energy: -258.696 Base-Backbone interact. energy: -1.205 local terms energy: -274.129021 where: bonds (distance) C4'-P energy: -53.927 bonds (distance) P-C4' energy: -50.810 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -78.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -659.096537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.096537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.096537 (E_RNA) where: Base-Base interactions energy: -432.230 where: short stacking energy: -195.369 Base-Backbone interact. energy: -1.975 local terms energy: -224.891148 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -63.412 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -617.171552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.171552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.171552 (E_RNA) where: Base-Base interactions energy: -392.001 where: short stacking energy: -176.980 Base-Backbone interact. energy: -1.395 local terms energy: -223.775450 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -43.615 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -566.761501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.761501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.761501 (E_RNA) where: Base-Base interactions energy: -353.079 where: short stacking energy: -154.837 Base-Backbone interact. energy: 3.653 local terms energy: -217.336013 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -58.837 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -282.301752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.301752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.301752 (E_RNA) where: Base-Base interactions energy: -108.737 where: short stacking energy: -76.069 Base-Backbone interact. energy: 1.850 local terms energy: -175.415122 where: bonds (distance) C4'-P energy: -54.396 bonds (distance) P-C4' energy: -55.925 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: 4.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1089.812158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.812158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.812158 (E_RNA) where: Base-Base interactions energy: -749.358 where: short stacking energy: -315.990 Base-Backbone interact. energy: -0.235 local terms energy: -340.219543 where: bonds (distance) C4'-P energy: -58.044 bonds (distance) P-C4' energy: -62.179 flat angles C4'-P-C4' energy: -70.910 flat angles P-C4'-P energy: -54.200 tors. eta vs tors. theta energy: -94.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1113.491001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.491001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.491001 (E_RNA) where: Base-Base interactions energy: -739.135 where: short stacking energy: -340.579 Base-Backbone interact. energy: -0.940 local terms energy: -373.416285 where: bonds (distance) C4'-P energy: -69.431 bonds (distance) P-C4' energy: -71.324 flat angles C4'-P-C4' energy: -66.856 flat angles P-C4'-P energy: -56.960 tors. eta vs tors. theta energy: -108.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1021.769188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.769188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.769188 (E_RNA) where: Base-Base interactions energy: -686.400 where: short stacking energy: -291.307 Base-Backbone interact. energy: 2.606 local terms energy: -337.974586 where: bonds (distance) C4'-P energy: -64.496 bonds (distance) P-C4' energy: -68.975 flat angles C4'-P-C4' energy: -68.087 flat angles P-C4'-P energy: -42.310 tors. eta vs tors. theta energy: -94.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -975.685973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.685973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.685973 (E_RNA) where: Base-Base interactions energy: -659.026 where: short stacking energy: -272.326 Base-Backbone interact. energy: -0.509 local terms energy: -316.151012 where: bonds (distance) C4'-P energy: -56.743 bonds (distance) P-C4' energy: -64.346 flat angles C4'-P-C4' energy: -67.982 flat angles P-C4'-P energy: -45.424 tors. eta vs tors. theta energy: -81.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -930.004127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.004127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.004127 (E_RNA) where: Base-Base interactions energy: -627.159 where: short stacking energy: -266.484 Base-Backbone interact. energy: -2.168 local terms energy: -300.677510 where: bonds (distance) C4'-P energy: -55.199 bonds (distance) P-C4' energy: -64.962 flat angles C4'-P-C4' energy: -64.679 flat angles P-C4'-P energy: -44.859 tors. eta vs tors. theta energy: -70.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -806.454152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.454152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.454152 (E_RNA) where: Base-Base interactions energy: -525.543 where: short stacking energy: -228.519 Base-Backbone interact. energy: 2.475 local terms energy: -283.386227 where: bonds (distance) C4'-P energy: -56.551 bonds (distance) P-C4' energy: -61.517 flat angles C4'-P-C4' energy: -63.709 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -60.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -673.732344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.732344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.732344 (E_RNA) where: Base-Base interactions energy: -425.637 where: short stacking energy: -194.557 Base-Backbone interact. energy: -1.636 local terms energy: -246.459314 where: bonds (distance) C4'-P energy: -49.923 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -48.186 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -631.793803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.793803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.793803 (E_RNA) where: Base-Base interactions energy: -403.531 where: short stacking energy: -188.989 Base-Backbone interact. energy: 2.612 local terms energy: -230.874963 where: bonds (distance) C4'-P energy: -48.413 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -59.047 flat angles P-C4'-P energy: -40.590 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -563.228219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.228219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.228219 (E_RNA) where: Base-Base interactions energy: -332.221 where: short stacking energy: -152.005 Base-Backbone interact. energy: 5.399 local terms energy: -236.406639 where: bonds (distance) C4'-P energy: -52.124 bonds (distance) P-C4' energy: -59.492 flat angles C4'-P-C4' energy: -60.217 flat angles P-C4'-P energy: -42.912 tors. eta vs tors. theta energy: -21.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -315.036103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.036103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.036103 (E_RNA) where: Base-Base interactions energy: -129.957 where: short stacking energy: -89.152 Base-Backbone interact. energy: 1.046 local terms energy: -186.125205 where: bonds (distance) C4'-P energy: -49.805 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -42.298 tors. eta vs tors. theta energy: 3.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1100.684028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.684028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.684028 (E_RNA) where: Base-Base interactions energy: -761.267 where: short stacking energy: -322.201 Base-Backbone interact. energy: -2.001 local terms energy: -337.415502 where: bonds (distance) C4'-P energy: -61.872 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -76.088 flat angles P-C4'-P energy: -49.294 tors. eta vs tors. theta energy: -101.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1085.370894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.370894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.370894 (E_RNA) where: Base-Base interactions energy: -717.968 where: short stacking energy: -337.331 Base-Backbone interact. energy: -0.288 local terms energy: -367.115537 where: bonds (distance) C4'-P energy: -66.575 bonds (distance) P-C4' energy: -60.279 flat angles C4'-P-C4' energy: -75.234 flat angles P-C4'-P energy: -57.357 tors. eta vs tors. theta energy: -107.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1027.713663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.713663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.713663 (E_RNA) where: Base-Base interactions energy: -708.338 where: short stacking energy: -304.750 Base-Backbone interact. energy: 0.617 local terms energy: -319.992019 where: bonds (distance) C4'-P energy: -52.133 bonds (distance) P-C4' energy: -63.913 flat angles C4'-P-C4' energy: -70.306 flat angles P-C4'-P energy: -52.488 tors. eta vs tors. theta energy: -81.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1004.996720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.996720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.996720 (E_RNA) where: Base-Base interactions energy: -696.396 where: short stacking energy: -301.980 Base-Backbone interact. energy: -1.455 local terms energy: -307.146028 where: bonds (distance) C4'-P energy: -58.970 bonds (distance) P-C4' energy: -56.501 flat angles C4'-P-C4' energy: -56.473 flat angles P-C4'-P energy: -47.321 tors. eta vs tors. theta energy: -87.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -939.332424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.332424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.332424 (E_RNA) where: Base-Base interactions energy: -641.097 where: short stacking energy: -281.694 Base-Backbone interact. energy: -1.836 local terms energy: -296.399517 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -60.728 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -46.233 tors. eta vs tors. theta energy: -91.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -808.259842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.259842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.259842 (E_RNA) where: Base-Base interactions energy: -543.448 where: short stacking energy: -226.745 Base-Backbone interact. energy: 0.574 local terms energy: -265.385801 where: bonds (distance) C4'-P energy: -48.822 bonds (distance) P-C4' energy: -62.445 flat angles C4'-P-C4' energy: -59.103 flat angles P-C4'-P energy: -42.420 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -682.103691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.103691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.103691 (E_RNA) where: Base-Base interactions energy: -428.612 where: short stacking energy: -187.873 Base-Backbone interact. energy: -1.311 local terms energy: -252.180773 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -56.936 flat angles C4'-P-C4' energy: -55.984 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -53.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -678.417228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.417228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.417228 (E_RNA) where: Base-Base interactions energy: -430.461 where: short stacking energy: -204.891 Base-Backbone interact. energy: -1.748 local terms energy: -246.207886 where: bonds (distance) C4'-P energy: -59.507 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -53.368 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -59.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -557.130837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.130837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.130837 (E_RNA) where: Base-Base interactions energy: -316.710 where: short stacking energy: -137.024 Base-Backbone interact. energy: 0.881 local terms energy: -241.302180 where: bonds (distance) C4'-P energy: -59.300 bonds (distance) P-C4' energy: -59.288 flat angles C4'-P-C4' energy: -60.538 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -24.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -386.852074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.852074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.852074 (E_RNA) where: Base-Base interactions energy: -194.188 where: short stacking energy: -108.141 Base-Backbone interact. energy: -2.749 local terms energy: -189.915067 where: bonds (distance) C4'-P energy: -56.045 bonds (distance) P-C4' energy: -60.695 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -8.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1090.895854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.895854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.895854 (E_RNA) where: Base-Base interactions energy: -742.057 where: short stacking energy: -313.236 Base-Backbone interact. energy: -1.941 local terms energy: -346.897702 where: bonds (distance) C4'-P energy: -70.623 bonds (distance) P-C4' energy: -65.729 flat angles C4'-P-C4' energy: -68.702 flat angles P-C4'-P energy: -46.163 tors. eta vs tors. theta energy: -95.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1083.047963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.047963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.047963 (E_RNA) where: Base-Base interactions energy: -743.099 where: short stacking energy: -334.182 Base-Backbone interact. energy: -0.984 local terms energy: -338.964965 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -65.422 flat angles C4'-P-C4' energy: -66.965 flat angles P-C4'-P energy: -49.104 tors. eta vs tors. theta energy: -104.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1045.961001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.961001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.961001 (E_RNA) where: Base-Base interactions energy: -706.123 where: short stacking energy: -321.419 Base-Backbone interact. energy: -0.487 local terms energy: -339.350563 where: bonds (distance) C4'-P energy: -61.545 bonds (distance) P-C4' energy: -63.594 flat angles C4'-P-C4' energy: -69.689 flat angles P-C4'-P energy: -48.913 tors. eta vs tors. theta energy: -95.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1003.033937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.033937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.033937 (E_RNA) where: Base-Base interactions energy: -695.819 where: short stacking energy: -290.173 Base-Backbone interact. energy: 0.653 local terms energy: -307.867603 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -64.268 flat angles C4'-P-C4' energy: -59.800 flat angles P-C4'-P energy: -44.657 tors. eta vs tors. theta energy: -90.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -933.769970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.769970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.769970 (E_RNA) where: Base-Base interactions energy: -624.988 where: short stacking energy: -257.135 Base-Backbone interact. energy: -0.342 local terms energy: -308.440380 where: bonds (distance) C4'-P energy: -62.895 bonds (distance) P-C4' energy: -56.515 flat angles C4'-P-C4' energy: -67.161 flat angles P-C4'-P energy: -41.710 tors. eta vs tors. theta energy: -80.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -872.854896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.854896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.854896 (E_RNA) where: Base-Base interactions energy: -577.581 where: short stacking energy: -251.445 Base-Backbone interact. energy: -1.875 local terms energy: -293.398625 where: bonds (distance) C4'-P energy: -56.613 bonds (distance) P-C4' energy: -61.398 flat angles C4'-P-C4' energy: -68.228 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -71.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -657.497366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.497366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.497366 (E_RNA) where: Base-Base interactions energy: -391.768 where: short stacking energy: -203.915 Base-Backbone interact. energy: 0.331 local terms energy: -266.059877 where: bonds (distance) C4'-P energy: -62.334 bonds (distance) P-C4' energy: -62.259 flat angles C4'-P-C4' energy: -54.860 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -54.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -653.686502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.686502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.686502 (E_RNA) where: Base-Base interactions energy: -410.001 where: short stacking energy: -193.352 Base-Backbone interact. energy: -0.657 local terms energy: -243.028855 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -56.187 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -52.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -634.889931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.889931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.889931 (E_RNA) where: Base-Base interactions energy: -399.892 where: short stacking energy: -185.540 Base-Backbone interact. energy: -1.388 local terms energy: -233.609230 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -61.536 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -272.870422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.870422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.870422 (E_RNA) where: Base-Base interactions energy: -79.912 where: short stacking energy: -78.846 Base-Backbone interact. energy: -1.540 local terms energy: -191.418256 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -65.208 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: 1.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1122.043561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.043561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.043561 (E_RNA) where: Base-Base interactions energy: -750.212 where: short stacking energy: -339.529 Base-Backbone interact. energy: -1.351 local terms energy: -370.480153 where: bonds (distance) C4'-P energy: -63.220 bonds (distance) P-C4' energy: -73.309 flat angles C4'-P-C4' energy: -74.844 flat angles P-C4'-P energy: -48.442 tors. eta vs tors. theta energy: -110.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1068.687739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.687739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.687739 (E_RNA) where: Base-Base interactions energy: -740.072 where: short stacking energy: -311.743 Base-Backbone interact. energy: -1.466 local terms energy: -327.150062 where: bonds (distance) C4'-P energy: -57.748 bonds (distance) P-C4' energy: -68.353 flat angles C4'-P-C4' energy: -65.510 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -96.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1042.381545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.381545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.381545 (E_RNA) where: Base-Base interactions energy: -723.213 where: short stacking energy: -317.382 Base-Backbone interact. energy: -0.461 local terms energy: -318.707181 where: bonds (distance) C4'-P energy: -61.668 bonds (distance) P-C4' energy: -59.833 flat angles C4'-P-C4' energy: -70.975 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -91.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -988.082696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.082696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.082696 (E_RNA) where: Base-Base interactions energy: -698.007 where: short stacking energy: -303.168 Base-Backbone interact. energy: -0.947 local terms energy: -289.128559 where: bonds (distance) C4'-P energy: -51.786 bonds (distance) P-C4' energy: -59.087 flat angles C4'-P-C4' energy: -55.531 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -85.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -910.278177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.278177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.278177 (E_RNA) where: Base-Base interactions energy: -613.417 where: short stacking energy: -252.878 Base-Backbone interact. energy: 0.648 local terms energy: -297.509015 where: bonds (distance) C4'-P energy: -53.463 bonds (distance) P-C4' energy: -62.275 flat angles C4'-P-C4' energy: -71.434 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -70.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -936.723248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.723248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.723248 (E_RNA) where: Base-Base interactions energy: -645.106 where: short stacking energy: -272.730 Base-Backbone interact. energy: -1.275 local terms energy: -290.342347 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -55.943 flat angles C4'-P-C4' energy: -56.635 flat angles P-C4'-P energy: -42.005 tors. eta vs tors. theta energy: -83.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -743.348075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.348075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.348075 (E_RNA) where: Base-Base interactions energy: -477.643 where: short stacking energy: -229.997 Base-Backbone interact. energy: -0.435 local terms energy: -265.270599 where: bonds (distance) C4'-P energy: -61.754 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -49.104 tors. eta vs tors. theta energy: -55.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -634.304429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.304429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.304429 (E_RNA) where: Base-Base interactions energy: -391.279 where: short stacking energy: -178.611 Base-Backbone interact. energy: -0.191 local terms energy: -242.833988 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -57.289 flat angles C4'-P-C4' energy: -58.192 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -592.732597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.732597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.732597 (E_RNA) where: Base-Base interactions energy: -359.991 where: short stacking energy: -156.149 Base-Backbone interact. energy: 2.890 local terms energy: -235.632247 where: bonds (distance) C4'-P energy: -54.639 bonds (distance) P-C4' energy: -65.119 flat angles C4'-P-C4' energy: -54.374 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -29.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -278.665191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.665191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.665191 (E_RNA) where: Base-Base interactions energy: -82.730 where: short stacking energy: -71.286 Base-Backbone interact. energy: -0.282 local terms energy: -195.652980 where: bonds (distance) C4'-P energy: -56.570 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -1.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1113.093669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.093669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.093669 (E_RNA) where: Base-Base interactions energy: -760.821 where: short stacking energy: -345.350 Base-Backbone interact. energy: -1.494 local terms energy: -350.779590 where: bonds (distance) C4'-P energy: -59.800 bonds (distance) P-C4' energy: -58.729 flat angles C4'-P-C4' energy: -77.159 flat angles P-C4'-P energy: -47.285 tors. eta vs tors. theta energy: -107.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1075.646805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.646805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.646805 (E_RNA) where: Base-Base interactions energy: -746.361 where: short stacking energy: -322.889 Base-Backbone interact. energy: 2.191 local terms energy: -331.477206 where: bonds (distance) C4'-P energy: -53.270 bonds (distance) P-C4' energy: -55.704 flat angles C4'-P-C4' energy: -70.834 flat angles P-C4'-P energy: -47.042 tors. eta vs tors. theta energy: -104.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1054.028477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.028477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.028477 (E_RNA) where: Base-Base interactions energy: -736.845 where: short stacking energy: -302.505 Base-Backbone interact. energy: -1.157 local terms energy: -316.026047 where: bonds (distance) C4'-P energy: -60.190 bonds (distance) P-C4' energy: -67.321 flat angles C4'-P-C4' energy: -70.568 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -80.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1003.961633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.961633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.961633 (E_RNA) where: Base-Base interactions energy: -704.322 where: short stacking energy: -295.922 Base-Backbone interact. energy: 5.095 local terms energy: -304.734492 where: bonds (distance) C4'-P energy: -60.003 bonds (distance) P-C4' energy: -52.405 flat angles C4'-P-C4' energy: -63.972 flat angles P-C4'-P energy: -38.705 tors. eta vs tors. theta energy: -89.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -885.598880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.598880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.598880 (E_RNA) where: Base-Base interactions energy: -584.855 where: short stacking energy: -264.538 Base-Backbone interact. energy: -3.667 local terms energy: -297.077667 where: bonds (distance) C4'-P energy: -58.318 bonds (distance) P-C4' energy: -63.077 flat angles C4'-P-C4' energy: -62.394 flat angles P-C4'-P energy: -46.613 tors. eta vs tors. theta energy: -66.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -927.520316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.520316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.520316 (E_RNA) where: Base-Base interactions energy: -625.874 where: short stacking energy: -269.986 Base-Backbone interact. energy: 0.239 local terms energy: -301.885320 where: bonds (distance) C4'-P energy: -60.423 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -58.700 flat angles P-C4'-P energy: -40.981 tors. eta vs tors. theta energy: -86.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -765.501971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.501971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.501971 (E_RNA) where: Base-Base interactions energy: -518.361 where: short stacking energy: -250.519 Base-Backbone interact. energy: -1.217 local terms energy: -245.923880 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -53.700 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -44.760 tors. eta vs tors. theta energy: -59.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -639.119175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.119175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.119175 (E_RNA) where: Base-Base interactions energy: -404.057 where: short stacking energy: -164.032 Base-Backbone interact. energy: 3.185 local terms energy: -238.247680 where: bonds (distance) C4'-P energy: -58.356 bonds (distance) P-C4' energy: -60.761 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -586.374298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.374298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.374298 (E_RNA) where: Base-Base interactions energy: -366.867 where: short stacking energy: -187.536 Base-Backbone interact. energy: 0.431 local terms energy: -219.939078 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -67.046 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -265.151553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.151553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.151553 (E_RNA) where: Base-Base interactions energy: -106.509 where: short stacking energy: -63.315 Base-Backbone interact. energy: 0.838 local terms energy: -159.480765 where: bonds (distance) C4'-P energy: -49.480 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -55.623 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: 19.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1119.396535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.396535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.396535 (E_RNA) where: Base-Base interactions energy: -762.317 where: short stacking energy: -348.998 Base-Backbone interact. energy: 2.186 local terms energy: -359.265969 where: bonds (distance) C4'-P energy: -66.670 bonds (distance) P-C4' energy: -67.163 flat angles C4'-P-C4' energy: -70.035 flat angles P-C4'-P energy: -47.309 tors. eta vs tors. theta energy: -108.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1067.325004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.325004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.325004 (E_RNA) where: Base-Base interactions energy: -737.436 where: short stacking energy: -322.779 Base-Backbone interact. energy: 0.479 local terms energy: -330.367432 where: bonds (distance) C4'-P energy: -61.457 bonds (distance) P-C4' energy: -58.398 flat angles C4'-P-C4' energy: -66.046 flat angles P-C4'-P energy: -46.334 tors. eta vs tors. theta energy: -98.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1021.486150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.486150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.486150 (E_RNA) where: Base-Base interactions energy: -680.496 where: short stacking energy: -307.000 Base-Backbone interact. energy: -1.069 local terms energy: -339.920500 where: bonds (distance) C4'-P energy: -63.265 bonds (distance) P-C4' energy: -63.809 flat angles C4'-P-C4' energy: -65.879 flat angles P-C4'-P energy: -53.900 tors. eta vs tors. theta energy: -93.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1005.919779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.919779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.919779 (E_RNA) where: Base-Base interactions energy: -684.907 where: short stacking energy: -293.752 Base-Backbone interact. energy: -3.153 local terms energy: -317.860264 where: bonds (distance) C4'-P energy: -57.210 bonds (distance) P-C4' energy: -63.958 flat angles C4'-P-C4' energy: -71.860 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -85.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -958.151301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.151301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.151301 (E_RNA) where: Base-Base interactions energy: -643.221 where: short stacking energy: -281.699 Base-Backbone interact. energy: 0.721 local terms energy: -315.651489 where: bonds (distance) C4'-P energy: -53.575 bonds (distance) P-C4' energy: -67.167 flat angles C4'-P-C4' energy: -71.295 flat angles P-C4'-P energy: -41.999 tors. eta vs tors. theta energy: -81.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -856.149556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.149556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.149556 (E_RNA) where: Base-Base interactions energy: -572.698 where: short stacking energy: -244.144 Base-Backbone interact. energy: -2.296 local terms energy: -281.155284 where: bonds (distance) C4'-P energy: -57.381 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -61.174 flat angles P-C4'-P energy: -43.693 tors. eta vs tors. theta energy: -71.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -775.196084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.196084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.196084 (E_RNA) where: Base-Base interactions energy: -500.095 where: short stacking energy: -219.651 Base-Backbone interact. energy: -1.556 local terms energy: -273.545499 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -62.068 flat angles C4'-P-C4' energy: -56.153 flat angles P-C4'-P energy: -45.433 tors. eta vs tors. theta energy: -56.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -652.048422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.048422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.048422 (E_RNA) where: Base-Base interactions energy: -401.984 where: short stacking energy: -186.572 Base-Backbone interact. energy: 0.118 local terms energy: -250.182188 where: bonds (distance) C4'-P energy: -57.430 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -560.296669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.296669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.296669 (E_RNA) where: Base-Base interactions energy: -344.163 where: short stacking energy: -163.747 Base-Backbone interact. energy: -0.911 local terms energy: -215.222475 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -56.431 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -259.845418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.845418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.845418 (E_RNA) where: Base-Base interactions energy: -104.313 where: short stacking energy: -81.706 Base-Backbone interact. energy: 0.505 local terms energy: -156.037047 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -60.268 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: 9.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1106.445276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.445276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.445276 (E_RNA) where: Base-Base interactions energy: -760.520 where: short stacking energy: -330.195 Base-Backbone interact. energy: -0.835 local terms energy: -345.089900 where: bonds (distance) C4'-P energy: -53.718 bonds (distance) P-C4' energy: -67.414 flat angles C4'-P-C4' energy: -71.263 flat angles P-C4'-P energy: -49.679 tors. eta vs tors. theta energy: -103.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1072.550877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.550877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.550877 (E_RNA) where: Base-Base interactions energy: -724.176 where: short stacking energy: -319.628 Base-Backbone interact. energy: 1.251 local terms energy: -349.626536 where: bonds (distance) C4'-P energy: -66.930 bonds (distance) P-C4' energy: -67.200 flat angles C4'-P-C4' energy: -65.435 flat angles P-C4'-P energy: -51.862 tors. eta vs tors. theta energy: -98.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1030.805628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.805628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.805628 (E_RNA) where: Base-Base interactions energy: -704.439 where: short stacking energy: -320.584 Base-Backbone interact. energy: 4.343 local terms energy: -330.709617 where: bonds (distance) C4'-P energy: -58.275 bonds (distance) P-C4' energy: -69.116 flat angles C4'-P-C4' energy: -71.749 flat angles P-C4'-P energy: -45.363 tors. eta vs tors. theta energy: -86.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1005.922846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.922846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.922846 (E_RNA) where: Base-Base interactions energy: -676.937 where: short stacking energy: -304.770 Base-Backbone interact. energy: -1.092 local terms energy: -327.894310 where: bonds (distance) C4'-P energy: -60.566 bonds (distance) P-C4' energy: -57.827 flat angles C4'-P-C4' energy: -66.957 flat angles P-C4'-P energy: -53.587 tors. eta vs tors. theta energy: -88.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -929.918134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.918134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.918134 (E_RNA) where: Base-Base interactions energy: -629.082 where: short stacking energy: -268.367 Base-Backbone interact. energy: -1.933 local terms energy: -298.903862 where: bonds (distance) C4'-P energy: -52.631 bonds (distance) P-C4' energy: -63.366 flat angles C4'-P-C4' energy: -59.783 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -85.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -832.281777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.281777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.281777 (E_RNA) where: Base-Base interactions energy: -554.232 where: short stacking energy: -237.280 Base-Backbone interact. energy: -1.274 local terms energy: -276.776292 where: bonds (distance) C4'-P energy: -56.627 bonds (distance) P-C4' energy: -60.657 flat angles C4'-P-C4' energy: -66.066 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -57.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -785.023318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.023318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.023318 (E_RNA) where: Base-Base interactions energy: -534.234 where: short stacking energy: -233.531 Base-Backbone interact. energy: -0.472 local terms energy: -250.317181 where: bonds (distance) C4'-P energy: -52.918 bonds (distance) P-C4' energy: -55.781 flat angles C4'-P-C4' energy: -50.756 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -57.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -615.209898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.209898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.209898 (E_RNA) where: Base-Base interactions energy: -392.156 where: short stacking energy: -185.931 Base-Backbone interact. energy: -0.479 local terms energy: -222.574860 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -56.450 flat angles C4'-P-C4' energy: -54.740 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -40.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -567.452170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.452170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.452170 (E_RNA) where: Base-Base interactions energy: -323.829 where: short stacking energy: -143.194 Base-Backbone interact. energy: -1.199 local terms energy: -242.424248 where: bonds (distance) C4'-P energy: -62.646 bonds (distance) P-C4' energy: -61.969 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -259.626867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.626867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.626867 (E_RNA) where: Base-Base interactions energy: -86.825 where: short stacking energy: -73.429 Base-Backbone interact. energy: 0.512 local terms energy: -173.313388 where: bonds (distance) C4'-P energy: -55.442 bonds (distance) P-C4' energy: -56.610 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: 8.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1086.237070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.237070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.237070 (E_RNA) where: Base-Base interactions energy: -756.246 where: short stacking energy: -319.412 Base-Backbone interact. energy: -0.565 local terms energy: -329.426087 where: bonds (distance) C4'-P energy: -59.895 bonds (distance) P-C4' energy: -63.896 flat angles C4'-P-C4' energy: -68.347 flat angles P-C4'-P energy: -44.000 tors. eta vs tors. theta energy: -93.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1085.979683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.979683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.979683 (E_RNA) where: Base-Base interactions energy: -741.709 where: short stacking energy: -342.062 Base-Backbone interact. energy: -0.532 local terms energy: -343.739500 where: bonds (distance) C4'-P energy: -60.829 bonds (distance) P-C4' energy: -66.325 flat angles C4'-P-C4' energy: -73.119 flat angles P-C4'-P energy: -43.452 tors. eta vs tors. theta energy: -100.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1050.370321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.370321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.370321 (E_RNA) where: Base-Base interactions energy: -730.038 where: short stacking energy: -327.265 Base-Backbone interact. energy: -1.589 local terms energy: -318.743510 where: bonds (distance) C4'-P energy: -56.114 bonds (distance) P-C4' energy: -55.023 flat angles C4'-P-C4' energy: -70.300 flat angles P-C4'-P energy: -43.381 tors. eta vs tors. theta energy: -93.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1012.523640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.523640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.523640 (E_RNA) where: Base-Base interactions energy: -693.847 where: short stacking energy: -289.872 Base-Backbone interact. energy: -1.950 local terms energy: -316.726994 where: bonds (distance) C4'-P energy: -63.188 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -72.173 flat angles P-C4'-P energy: -43.385 tors. eta vs tors. theta energy: -88.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -963.071051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.071051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.071051 (E_RNA) where: Base-Base interactions energy: -644.844 where: short stacking energy: -283.501 Base-Backbone interact. energy: 0.394 local terms energy: -318.621551 where: bonds (distance) C4'-P energy: -59.250 bonds (distance) P-C4' energy: -62.250 flat angles C4'-P-C4' energy: -64.976 flat angles P-C4'-P energy: -45.311 tors. eta vs tors. theta energy: -86.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -867.109713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.109713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.109713 (E_RNA) where: Base-Base interactions energy: -596.748 where: short stacking energy: -277.599 Base-Backbone interact. energy: -1.108 local terms energy: -269.254182 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -53.185 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -40.214 tors. eta vs tors. theta energy: -71.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -802.446938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.446938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.446938 (E_RNA) where: Base-Base interactions energy: -554.600 where: short stacking energy: -238.176 Base-Backbone interact. energy: 1.366 local terms energy: -249.213225 where: bonds (distance) C4'-P energy: -53.280 bonds (distance) P-C4' energy: -55.754 flat angles C4'-P-C4' energy: -57.252 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -53.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -564.901576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.901576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.901576 (E_RNA) where: Base-Base interactions energy: -366.326 where: short stacking energy: -168.706 Base-Backbone interact. energy: -1.645 local terms energy: -196.930582 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -31.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -555.896847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.896847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.896847 (E_RNA) where: Base-Base interactions energy: -334.691 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.739 local terms energy: -220.466569 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -61.491 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -261.493920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.493920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.493920 (E_RNA) where: Base-Base interactions energy: -85.131 where: short stacking energy: -74.805 Base-Backbone interact. energy: -0.006 local terms energy: -176.356725 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -60.268 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: 10.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1077.858532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.858532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.858532 (E_RNA) where: Base-Base interactions energy: -737.934 where: short stacking energy: -323.807 Base-Backbone interact. energy: -2.194 local terms energy: -337.730631 where: bonds (distance) C4'-P energy: -56.503 bonds (distance) P-C4' energy: -63.817 flat angles C4'-P-C4' energy: -75.505 flat angles P-C4'-P energy: -46.288 tors. eta vs tors. theta energy: -95.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1067.840220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.840220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.840220 (E_RNA) where: Base-Base interactions energy: -725.513 where: short stacking energy: -317.560 Base-Backbone interact. energy: -2.277 local terms energy: -340.050569 where: bonds (distance) C4'-P energy: -61.945 bonds (distance) P-C4' energy: -63.135 flat angles C4'-P-C4' energy: -73.683 flat angles P-C4'-P energy: -47.181 tors. eta vs tors. theta energy: -94.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1067.622442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.622442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.622442 (E_RNA) where: Base-Base interactions energy: -720.917 where: short stacking energy: -321.757 Base-Backbone interact. energy: -0.620 local terms energy: -346.086103 where: bonds (distance) C4'-P energy: -61.683 bonds (distance) P-C4' energy: -60.209 flat angles C4'-P-C4' energy: -65.156 flat angles P-C4'-P energy: -51.592 tors. eta vs tors. theta energy: -107.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -992.791945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.791945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.791945 (E_RNA) where: Base-Base interactions energy: -685.959 where: short stacking energy: -294.844 Base-Backbone interact. energy: -1.768 local terms energy: -305.065512 where: bonds (distance) C4'-P energy: -58.146 bonds (distance) P-C4' energy: -57.666 flat angles C4'-P-C4' energy: -61.797 flat angles P-C4'-P energy: -43.881 tors. eta vs tors. theta energy: -83.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -935.947222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.947222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.947222 (E_RNA) where: Base-Base interactions energy: -640.274 where: short stacking energy: -285.812 Base-Backbone interact. energy: -1.699 local terms energy: -293.974195 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -60.679 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -40.744 tors. eta vs tors. theta energy: -82.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -894.350293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.350293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.350293 (E_RNA) where: Base-Base interactions energy: -602.744 where: short stacking energy: -246.146 Base-Backbone interact. energy: -0.849 local terms energy: -290.756956 where: bonds (distance) C4'-P energy: -61.845 bonds (distance) P-C4' energy: -61.208 flat angles C4'-P-C4' energy: -70.821 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -71.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -805.481088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.481088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.481088 (E_RNA) where: Base-Base interactions energy: -526.428 where: short stacking energy: -242.577 Base-Backbone interact. energy: 1.968 local terms energy: -281.021255 where: bonds (distance) C4'-P energy: -56.865 bonds (distance) P-C4' energy: -58.802 flat angles C4'-P-C4' energy: -63.093 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -66.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -575.975238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.975238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.975238 (E_RNA) where: Base-Base interactions energy: -342.524 where: short stacking energy: -154.300 Base-Backbone interact. energy: 0.405 local terms energy: -233.856941 where: bonds (distance) C4'-P energy: -55.773 bonds (distance) P-C4' energy: -60.819 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -33.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -532.139936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.139936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.139936 (E_RNA) where: Base-Base interactions energy: -303.588 where: short stacking energy: -148.779 Base-Backbone interact. energy: 1.217 local terms energy: -229.768320 where: bonds (distance) C4'-P energy: -51.207 bonds (distance) P-C4' energy: -67.069 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -17.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -276.425468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.425468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.425468 (E_RNA) where: Base-Base interactions energy: -83.127 where: short stacking energy: -61.540 Base-Backbone interact. energy: -0.420 local terms energy: -192.878567 where: bonds (distance) C4'-P energy: -69.880 bonds (distance) P-C4' energy: -58.392 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: 8.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1091.526650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.526650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.526650 (E_RNA) where: Base-Base interactions energy: -759.440 where: short stacking energy: -333.085 Base-Backbone interact. energy: 0.736 local terms energy: -332.822888 where: bonds (distance) C4'-P energy: -65.596 bonds (distance) P-C4' energy: -67.166 flat angles C4'-P-C4' energy: -66.347 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -101.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1052.855803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.855803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.855803 (E_RNA) where: Base-Base interactions energy: -713.148 where: short stacking energy: -315.398 Base-Backbone interact. energy: 2.671 local terms energy: -342.378476 where: bonds (distance) C4'-P energy: -63.129 bonds (distance) P-C4' energy: -63.927 flat angles C4'-P-C4' energy: -72.315 flat angles P-C4'-P energy: -49.282 tors. eta vs tors. theta energy: -93.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1089.308877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.308877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.308877 (E_RNA) where: Base-Base interactions energy: -739.138 where: short stacking energy: -331.600 Base-Backbone interact. energy: -1.929 local terms energy: -348.241942 where: bonds (distance) C4'-P energy: -59.273 bonds (distance) P-C4' energy: -62.906 flat angles C4'-P-C4' energy: -72.160 flat angles P-C4'-P energy: -44.762 tors. eta vs tors. theta energy: -109.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1020.488441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.488441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.488441 (E_RNA) where: Base-Base interactions energy: -727.105 where: short stacking energy: -301.663 Base-Backbone interact. energy: -1.249 local terms energy: -292.134937 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -66.056 flat angles P-C4'-P energy: -45.477 tors. eta vs tors. theta energy: -81.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -961.924203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.924203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.924203 (E_RNA) where: Base-Base interactions energy: -667.709 where: short stacking energy: -288.372 Base-Backbone interact. energy: -1.268 local terms energy: -292.947703 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -54.711 flat angles C4'-P-C4' energy: -70.912 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -82.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -889.825868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.825868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.825868 (E_RNA) where: Base-Base interactions energy: -595.254 where: short stacking energy: -264.803 Base-Backbone interact. energy: -0.725 local terms energy: -293.847373 where: bonds (distance) C4'-P energy: -60.257 bonds (distance) P-C4' energy: -62.698 flat angles C4'-P-C4' energy: -62.053 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -82.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -769.819506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.819506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.819506 (E_RNA) where: Base-Base interactions energy: -496.009 where: short stacking energy: -231.846 Base-Backbone interact. energy: -0.135 local terms energy: -273.674622 where: bonds (distance) C4'-P energy: -60.546 bonds (distance) P-C4' energy: -57.886 flat angles C4'-P-C4' energy: -62.835 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -56.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -595.967972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.967972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.967972 (E_RNA) where: Base-Base interactions energy: -395.343 where: short stacking energy: -166.372 Base-Backbone interact. energy: 1.041 local terms energy: -201.666485 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -62.444 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -543.174353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.174353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.174353 (E_RNA) where: Base-Base interactions energy: -317.112 where: short stacking energy: -150.639 Base-Backbone interact. energy: -1.975 local terms energy: -224.087048 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -63.794 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -30.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -255.107403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.107403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.107403 (E_RNA) where: Base-Base interactions energy: -96.231 where: short stacking energy: -77.705 Base-Backbone interact. energy: 4.346 local terms energy: -163.222436 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -59.302 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: 11.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1102.213795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.213795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.213795 (E_RNA) where: Base-Base interactions energy: -740.139 where: short stacking energy: -314.781 Base-Backbone interact. energy: -1.527 local terms energy: -360.547386 where: bonds (distance) C4'-P energy: -60.426 bonds (distance) P-C4' energy: -67.603 flat angles C4'-P-C4' energy: -76.230 flat angles P-C4'-P energy: -54.648 tors. eta vs tors. theta energy: -101.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1085.960139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.960139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.960139 (E_RNA) where: Base-Base interactions energy: -718.915 where: short stacking energy: -326.568 Base-Backbone interact. energy: -0.784 local terms energy: -366.261055 where: bonds (distance) C4'-P energy: -59.691 bonds (distance) P-C4' energy: -70.826 flat angles C4'-P-C4' energy: -75.810 flat angles P-C4'-P energy: -49.816 tors. eta vs tors. theta energy: -110.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1042.563657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.563657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.563657 (E_RNA) where: Base-Base interactions energy: -717.406 where: short stacking energy: -316.111 Base-Backbone interact. energy: -0.368 local terms energy: -324.789032 where: bonds (distance) C4'-P energy: -54.503 bonds (distance) P-C4' energy: -59.539 flat angles C4'-P-C4' energy: -73.482 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -96.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -994.535323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.535323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.535323 (E_RNA) where: Base-Base interactions energy: -691.395 where: short stacking energy: -297.477 Base-Backbone interact. energy: -1.472 local terms energy: -301.668373 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -58.789 flat angles C4'-P-C4' energy: -61.223 flat angles P-C4'-P energy: -48.666 tors. eta vs tors. theta energy: -82.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -942.312769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.312769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.312769 (E_RNA) where: Base-Base interactions energy: -640.700 where: short stacking energy: -280.550 Base-Backbone interact. energy: -1.252 local terms energy: -300.360287 where: bonds (distance) C4'-P energy: -56.880 bonds (distance) P-C4' energy: -61.759 flat angles C4'-P-C4' energy: -65.216 flat angles P-C4'-P energy: -46.589 tors. eta vs tors. theta energy: -69.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -915.353666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.353666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.353666 (E_RNA) where: Base-Base interactions energy: -612.716 where: short stacking energy: -285.293 Base-Backbone interact. energy: 0.228 local terms energy: -302.865549 where: bonds (distance) C4'-P energy: -57.110 bonds (distance) P-C4' energy: -57.605 flat angles C4'-P-C4' energy: -61.330 flat angles P-C4'-P energy: -44.219 tors. eta vs tors. theta energy: -82.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -781.687368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.687368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.687368 (E_RNA) where: Base-Base interactions energy: -506.972 where: short stacking energy: -212.003 Base-Backbone interact. energy: -0.067 local terms energy: -274.648135 where: bonds (distance) C4'-P energy: -63.097 bonds (distance) P-C4' energy: -53.191 flat angles C4'-P-C4' energy: -63.962 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -561.034645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.034645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.034645 (E_RNA) where: Base-Base interactions energy: -332.228 where: short stacking energy: -155.290 Base-Backbone interact. energy: -2.677 local terms energy: -226.130579 where: bonds (distance) C4'-P energy: -56.045 bonds (distance) P-C4' energy: -61.240 flat angles C4'-P-C4' energy: -51.962 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -22.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -523.199389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.199389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.199389 (E_RNA) where: Base-Base interactions energy: -310.780 where: short stacking energy: -156.063 Base-Backbone interact. energy: -0.053 local terms energy: -212.366005 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -262.900719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.900719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.900719 (E_RNA) where: Base-Base interactions energy: -101.612 where: short stacking energy: -77.230 Base-Backbone interact. energy: 3.693 local terms energy: -164.982031 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -61.304 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: 12.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1115.304242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.304242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.304242 (E_RNA) where: Base-Base interactions energy: -756.045 where: short stacking energy: -350.148 Base-Backbone interact. energy: 0.930 local terms energy: -360.189282 where: bonds (distance) C4'-P energy: -64.597 bonds (distance) P-C4' energy: -59.414 flat angles C4'-P-C4' energy: -76.900 flat angles P-C4'-P energy: -48.798 tors. eta vs tors. theta energy: -110.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1060.921706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.921706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.921706 (E_RNA) where: Base-Base interactions energy: -733.313 where: short stacking energy: -311.034 Base-Backbone interact. energy: -1.191 local terms energy: -326.417165 where: bonds (distance) C4'-P energy: -64.398 bonds (distance) P-C4' energy: -63.640 flat angles C4'-P-C4' energy: -67.073 flat angles P-C4'-P energy: -42.678 tors. eta vs tors. theta energy: -88.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1032.778181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.778181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.778181 (E_RNA) where: Base-Base interactions energy: -726.479 where: short stacking energy: -303.149 Base-Backbone interact. energy: 0.165 local terms energy: -306.464375 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -56.081 flat angles C4'-P-C4' energy: -71.707 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -95.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1016.906426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.906426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.906426 (E_RNA) where: Base-Base interactions energy: -691.300 where: short stacking energy: -290.648 Base-Backbone interact. energy: -1.653 local terms energy: -323.953132 where: bonds (distance) C4'-P energy: -55.049 bonds (distance) P-C4' energy: -66.642 flat angles C4'-P-C4' energy: -71.895 flat angles P-C4'-P energy: -43.492 tors. eta vs tors. theta energy: -86.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -971.259341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.259341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.259341 (E_RNA) where: Base-Base interactions energy: -664.422 where: short stacking energy: -290.601 Base-Backbone interact. energy: -1.826 local terms energy: -305.011607 where: bonds (distance) C4'-P energy: -53.418 bonds (distance) P-C4' energy: -64.301 flat angles C4'-P-C4' energy: -67.666 flat angles P-C4'-P energy: -39.073 tors. eta vs tors. theta energy: -80.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -880.664058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.664058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.664058 (E_RNA) where: Base-Base interactions energy: -586.498 where: short stacking energy: -247.886 Base-Backbone interact. energy: -1.804 local terms energy: -292.361987 where: bonds (distance) C4'-P energy: -53.641 bonds (distance) P-C4' energy: -65.060 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -48.590 tors. eta vs tors. theta energy: -74.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -723.159933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.159933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.159933 (E_RNA) where: Base-Base interactions energy: -460.686 where: short stacking energy: -206.520 Base-Backbone interact. energy: -0.283 local terms energy: -262.191132 where: bonds (distance) C4'-P energy: -58.251 bonds (distance) P-C4' energy: -55.215 flat angles C4'-P-C4' energy: -59.987 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -53.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -541.525460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.525460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.525460 (E_RNA) where: Base-Base interactions energy: -311.862 where: short stacking energy: -171.314 Base-Backbone interact. energy: 0.619 local terms energy: -230.282645 where: bonds (distance) C4'-P energy: -59.805 bonds (distance) P-C4' energy: -55.730 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -566.545681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.545681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.545681 (E_RNA) where: Base-Base interactions energy: -360.580 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.807 local terms energy: -205.158585 where: bonds (distance) C4'-P energy: -50.988 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -256.474212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.474212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.474212 (E_RNA) where: Base-Base interactions energy: -101.469 where: short stacking energy: -89.231 Base-Backbone interact. energy: 1.476 local terms energy: -156.481636 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -60.467 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: 20.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1121.283909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.283909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.283909 (E_RNA) where: Base-Base interactions energy: -758.663 where: short stacking energy: -346.695 Base-Backbone interact. energy: -0.324 local terms energy: -362.297601 where: bonds (distance) C4'-P energy: -56.771 bonds (distance) P-C4' energy: -66.752 flat angles C4'-P-C4' energy: -77.885 flat angles P-C4'-P energy: -46.473 tors. eta vs tors. theta energy: -114.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1080.886120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.886120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.886120 (E_RNA) where: Base-Base interactions energy: -751.529 where: short stacking energy: -338.657 Base-Backbone interact. energy: -2.571 local terms energy: -326.786479 where: bonds (distance) C4'-P energy: -59.681 bonds (distance) P-C4' energy: -63.558 flat angles C4'-P-C4' energy: -68.620 flat angles P-C4'-P energy: -41.674 tors. eta vs tors. theta energy: -93.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1024.999275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.999275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.999275 (E_RNA) where: Base-Base interactions energy: -712.269 where: short stacking energy: -298.703 Base-Backbone interact. energy: 2.008 local terms energy: -314.738247 where: bonds (distance) C4'-P energy: -63.147 bonds (distance) P-C4' energy: -65.138 flat angles C4'-P-C4' energy: -67.938 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -84.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -990.928485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.928485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.928485 (E_RNA) where: Base-Base interactions energy: -679.171 where: short stacking energy: -292.876 Base-Backbone interact. energy: -0.833 local terms energy: -310.923812 where: bonds (distance) C4'-P energy: -53.063 bonds (distance) P-C4' energy: -62.020 flat angles C4'-P-C4' energy: -70.148 flat angles P-C4'-P energy: -43.268 tors. eta vs tors. theta energy: -82.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -959.275747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.275747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.275747 (E_RNA) where: Base-Base interactions energy: -669.952 where: short stacking energy: -284.990 Base-Backbone interact. energy: -1.381 local terms energy: -287.943241 where: bonds (distance) C4'-P energy: -54.043 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -63.840 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -78.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -878.511690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.511690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.511690 (E_RNA) where: Base-Base interactions energy: -597.606 where: short stacking energy: -261.775 Base-Backbone interact. energy: -2.565 local terms energy: -278.341115 where: bonds (distance) C4'-P energy: -61.653 bonds (distance) P-C4' energy: -48.094 flat angles C4'-P-C4' energy: -57.671 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -75.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -731.488254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.488254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.488254 (E_RNA) where: Base-Base interactions energy: -469.646 where: short stacking energy: -215.957 Base-Backbone interact. energy: 3.497 local terms energy: -265.339949 where: bonds (distance) C4'-P energy: -57.599 bonds (distance) P-C4' energy: -67.529 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -53.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -587.390895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.390895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.390895 (E_RNA) where: Base-Base interactions energy: -366.649 where: short stacking energy: -171.498 Base-Backbone interact. energy: -1.178 local terms energy: -219.564038 where: bonds (distance) C4'-P energy: -53.877 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -32.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -496.761500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.761500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.761500 (E_RNA) where: Base-Base interactions energy: -284.076 where: short stacking energy: -157.715 Base-Backbone interact. energy: -2.234 local terms energy: -210.451771 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -43.220 tors. eta vs tors. theta energy: -27.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -278.576737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.576737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.576737 (E_RNA) where: Base-Base interactions energy: -90.973 where: short stacking energy: -75.567 Base-Backbone interact. energy: -1.195 local terms energy: -186.409293 where: bonds (distance) C4'-P energy: -52.127 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -59.360 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: 4.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1102.771047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.771047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.771047 (E_RNA) where: Base-Base interactions energy: -765.982 where: short stacking energy: -337.593 Base-Backbone interact. energy: -0.896 local terms energy: -335.892404 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -60.064 flat angles C4'-P-C4' energy: -73.178 flat angles P-C4'-P energy: -43.503 tors. eta vs tors. theta energy: -103.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1040.337486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.337486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.337486 (E_RNA) where: Base-Base interactions energy: -704.855 where: short stacking energy: -301.789 Base-Backbone interact. energy: -0.659 local terms energy: -334.823077 where: bonds (distance) C4'-P energy: -63.928 bonds (distance) P-C4' energy: -59.743 flat angles C4'-P-C4' energy: -71.483 flat angles P-C4'-P energy: -50.538 tors. eta vs tors. theta energy: -89.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1028.964421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.964421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.964421 (E_RNA) where: Base-Base interactions energy: -703.114 where: short stacking energy: -303.175 Base-Backbone interact. energy: -1.741 local terms energy: -324.109627 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -69.652 flat angles C4'-P-C4' energy: -69.233 flat angles P-C4'-P energy: -51.340 tors. eta vs tors. theta energy: -88.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -989.327789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.327789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.327789 (E_RNA) where: Base-Base interactions energy: -692.997 where: short stacking energy: -301.565 Base-Backbone interact. energy: 1.155 local terms energy: -297.486381 where: bonds (distance) C4'-P energy: -66.568 bonds (distance) P-C4' energy: -58.428 flat angles C4'-P-C4' energy: -57.180 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -84.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -951.737521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.737521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.737521 (E_RNA) where: Base-Base interactions energy: -642.233 where: short stacking energy: -262.425 Base-Backbone interact. energy: -0.459 local terms energy: -309.045941 where: bonds (distance) C4'-P energy: -61.897 bonds (distance) P-C4' energy: -56.392 flat angles C4'-P-C4' energy: -62.830 flat angles P-C4'-P energy: -49.347 tors. eta vs tors. theta energy: -78.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -877.741714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.741714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.741714 (E_RNA) where: Base-Base interactions energy: -580.025 where: short stacking energy: -245.542 Base-Backbone interact. energy: -3.214 local terms energy: -294.502284 where: bonds (distance) C4'-P energy: -61.494 bonds (distance) P-C4' energy: -55.858 flat angles C4'-P-C4' energy: -61.685 flat angles P-C4'-P energy: -44.769 tors. eta vs tors. theta energy: -70.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -724.629398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.629398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.629398 (E_RNA) where: Base-Base interactions energy: -449.589 where: short stacking energy: -206.337 Base-Backbone interact. energy: 4.802 local terms energy: -279.842733 where: bonds (distance) C4'-P energy: -56.111 bonds (distance) P-C4' energy: -69.904 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -51.705 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -603.372730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.372730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.372730 (E_RNA) where: Base-Base interactions energy: -389.485 where: short stacking energy: -198.478 Base-Backbone interact. energy: -0.465 local terms energy: -213.422536 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -474.398298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.398298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.398298 (E_RNA) where: Base-Base interactions energy: -274.098 where: short stacking energy: -136.436 Base-Backbone interact. energy: -0.534 local terms energy: -199.766521 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -51.522 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -36.201 tors. eta vs tors. theta energy: -16.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -281.002839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.002839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.002839 (E_RNA) where: Base-Base interactions energy: -105.795 where: short stacking energy: -77.571 Base-Backbone interact. energy: -0.412 local terms energy: -174.795536 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -55.371 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: 9.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1122.418040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.418040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.418040 (E_RNA) where: Base-Base interactions energy: -763.993 where: short stacking energy: -350.309 Base-Backbone interact. energy: -0.323 local terms energy: -358.101668 where: bonds (distance) C4'-P energy: -56.392 bonds (distance) P-C4' energy: -66.808 flat angles C4'-P-C4' energy: -80.147 flat angles P-C4'-P energy: -44.058 tors. eta vs tors. theta energy: -110.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1040.743299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.743299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.743299 (E_RNA) where: Base-Base interactions energy: -705.477 where: short stacking energy: -307.155 Base-Backbone interact. energy: -0.405 local terms energy: -334.860442 where: bonds (distance) C4'-P energy: -56.429 bonds (distance) P-C4' energy: -70.128 flat angles C4'-P-C4' energy: -76.095 flat angles P-C4'-P energy: -44.685 tors. eta vs tors. theta energy: -87.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1018.733170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.733170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.733170 (E_RNA) where: Base-Base interactions energy: -684.613 where: short stacking energy: -300.042 Base-Backbone interact. energy: -0.856 local terms energy: -333.264552 where: bonds (distance) C4'-P energy: -57.121 bonds (distance) P-C4' energy: -64.012 flat angles C4'-P-C4' energy: -67.296 flat angles P-C4'-P energy: -52.814 tors. eta vs tors. theta energy: -92.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1000.908023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.908023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.908023 (E_RNA) where: Base-Base interactions energy: -671.003 where: short stacking energy: -289.936 Base-Backbone interact. energy: -2.460 local terms energy: -327.444837 where: bonds (distance) C4'-P energy: -58.358 bonds (distance) P-C4' energy: -67.029 flat angles C4'-P-C4' energy: -62.484 flat angles P-C4'-P energy: -55.475 tors. eta vs tors. theta energy: -84.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -945.167356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.167356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.167356 (E_RNA) where: Base-Base interactions energy: -631.977 where: short stacking energy: -265.333 Base-Backbone interact. energy: -1.187 local terms energy: -312.004062 where: bonds (distance) C4'-P energy: -60.168 bonds (distance) P-C4' energy: -60.922 flat angles C4'-P-C4' energy: -63.748 flat angles P-C4'-P energy: -41.465 tors. eta vs tors. theta energy: -85.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -877.150971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.150971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.150971 (E_RNA) where: Base-Base interactions energy: -586.048 where: short stacking energy: -259.638 Base-Backbone interact. energy: 1.238 local terms energy: -292.341066 where: bonds (distance) C4'-P energy: -58.579 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -68.411 flat angles P-C4'-P energy: -45.097 tors. eta vs tors. theta energy: -74.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -723.541571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.541571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.541571 (E_RNA) where: Base-Base interactions energy: -453.996 where: short stacking energy: -207.331 Base-Backbone interact. energy: -0.733 local terms energy: -268.812768 where: bonds (distance) C4'-P energy: -61.601 bonds (distance) P-C4' energy: -61.551 flat angles C4'-P-C4' energy: -65.076 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -616.298127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.298127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.298127 (E_RNA) where: Base-Base interactions energy: -382.204 where: short stacking energy: -165.308 Base-Backbone interact. energy: -1.187 local terms energy: -232.906758 where: bonds (distance) C4'-P energy: -53.210 bonds (distance) P-C4' energy: -55.731 flat angles C4'-P-C4' energy: -55.964 flat angles P-C4'-P energy: -35.324 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -485.032068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.032068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.032068 (E_RNA) where: Base-Base interactions energy: -265.271 where: short stacking energy: -118.300 Base-Backbone interact. energy: -0.879 local terms energy: -218.882514 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -65.929 flat angles C4'-P-C4' energy: -63.279 flat angles P-C4'-P energy: -37.385 tors. eta vs tors. theta energy: -7.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -276.703663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.703663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.703663 (E_RNA) where: Base-Base interactions energy: -123.602 where: short stacking energy: -87.850 Base-Backbone interact. energy: -1.865 local terms energy: -151.237161 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -8.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1116.105449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.105449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.105449 (E_RNA) where: Base-Base interactions energy: -755.989 where: short stacking energy: -347.690 Base-Backbone interact. energy: -1.954 local terms energy: -358.162253 where: bonds (distance) C4'-P energy: -66.235 bonds (distance) P-C4' energy: -60.571 flat angles C4'-P-C4' energy: -70.750 flat angles P-C4'-P energy: -50.614 tors. eta vs tors. theta energy: -109.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1055.335574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.335574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.335574 (E_RNA) where: Base-Base interactions energy: -737.596 where: short stacking energy: -309.530 Base-Backbone interact. energy: -2.627 local terms energy: -315.112846 where: bonds (distance) C4'-P energy: -63.948 bonds (distance) P-C4' energy: -53.899 flat angles C4'-P-C4' energy: -74.391 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -86.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1036.026519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.026519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.026519 (E_RNA) where: Base-Base interactions energy: -709.335 where: short stacking energy: -288.986 Base-Backbone interact. energy: -0.539 local terms energy: -326.152690 where: bonds (distance) C4'-P energy: -68.437 bonds (distance) P-C4' energy: -57.156 flat angles C4'-P-C4' energy: -64.002 flat angles P-C4'-P energy: -42.877 tors. eta vs tors. theta energy: -93.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -975.836159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.836159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.836159 (E_RNA) where: Base-Base interactions energy: -671.254 where: short stacking energy: -285.443 Base-Backbone interact. energy: -0.898 local terms energy: -303.683554 where: bonds (distance) C4'-P energy: -57.303 bonds (distance) P-C4' energy: -61.798 flat angles C4'-P-C4' energy: -65.564 flat angles P-C4'-P energy: -40.162 tors. eta vs tors. theta energy: -78.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -949.866325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.866325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.866325 (E_RNA) where: Base-Base interactions energy: -659.376 where: short stacking energy: -274.120 Base-Backbone interact. energy: 0.139 local terms energy: -290.628880 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -56.603 flat angles C4'-P-C4' energy: -63.427 flat angles P-C4'-P energy: -50.389 tors. eta vs tors. theta energy: -70.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -871.310044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.310044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.310044 (E_RNA) where: Base-Base interactions energy: -582.122 where: short stacking energy: -239.101 Base-Backbone interact. energy: -1.171 local terms energy: -288.016906 where: bonds (distance) C4'-P energy: -55.542 bonds (distance) P-C4' energy: -58.355 flat angles C4'-P-C4' energy: -69.392 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -68.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -704.417465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.417465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.417465 (E_RNA) where: Base-Base interactions energy: -442.045 where: short stacking energy: -210.687 Base-Backbone interact. energy: -1.326 local terms energy: -261.046754 where: bonds (distance) C4'-P energy: -56.688 bonds (distance) P-C4' energy: -57.616 flat angles C4'-P-C4' energy: -59.842 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -684.604558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.604558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.604558 (E_RNA) where: Base-Base interactions energy: -417.613 where: short stacking energy: -201.407 Base-Backbone interact. energy: 0.560 local terms energy: -267.552046 where: bonds (distance) C4'-P energy: -55.416 bonds (distance) P-C4' energy: -57.778 flat angles C4'-P-C4' energy: -64.859 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -54.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -455.753945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.753945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.753945 (E_RNA) where: Base-Base interactions energy: -259.921 where: short stacking energy: -119.932 Base-Backbone interact. energy: 2.345 local terms energy: -198.177501 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -8.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -267.943104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.943104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.943104 (E_RNA) where: Base-Base interactions energy: -100.408 where: short stacking energy: -91.018 Base-Backbone interact. energy: 3.318 local terms energy: -170.852723 where: bonds (distance) C4'-P energy: -52.275 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: 0.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1124.024636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.024636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.024636 (E_RNA) where: Base-Base interactions energy: -745.726 where: short stacking energy: -342.509 Base-Backbone interact. energy: -0.635 local terms energy: -377.663486 where: bonds (distance) C4'-P energy: -58.602 bonds (distance) P-C4' energy: -72.285 flat angles C4'-P-C4' energy: -72.987 flat angles P-C4'-P energy: -57.129 tors. eta vs tors. theta energy: -116.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1050.735538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.735538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.735538 (E_RNA) where: Base-Base interactions energy: -721.020 where: short stacking energy: -310.166 Base-Backbone interact. energy: -0.349 local terms energy: -329.366275 where: bonds (distance) C4'-P energy: -67.074 bonds (distance) P-C4' energy: -59.480 flat angles C4'-P-C4' energy: -67.120 flat angles P-C4'-P energy: -41.357 tors. eta vs tors. theta energy: -94.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1018.128093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.128093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.128093 (E_RNA) where: Base-Base interactions energy: -672.560 where: short stacking energy: -294.803 Base-Backbone interact. energy: -0.023 local terms energy: -345.544561 where: bonds (distance) C4'-P energy: -67.628 bonds (distance) P-C4' energy: -70.281 flat angles C4'-P-C4' energy: -69.410 flat angles P-C4'-P energy: -42.245 tors. eta vs tors. theta energy: -95.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -991.394634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.394634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.394634 (E_RNA) where: Base-Base interactions energy: -683.002 where: short stacking energy: -292.348 Base-Backbone interact. energy: -1.065 local terms energy: -307.327927 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -60.697 flat angles C4'-P-C4' energy: -66.558 flat angles P-C4'-P energy: -46.589 tors. eta vs tors. theta energy: -85.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -954.398882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.398882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.398882 (E_RNA) where: Base-Base interactions energy: -660.469 where: short stacking energy: -289.845 Base-Backbone interact. energy: -0.091 local terms energy: -293.838556 where: bonds (distance) C4'-P energy: -55.998 bonds (distance) P-C4' energy: -54.891 flat angles C4'-P-C4' energy: -68.438 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -75.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -810.840157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.840157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.840157 (E_RNA) where: Base-Base interactions energy: -535.583 where: short stacking energy: -229.093 Base-Backbone interact. energy: -3.080 local terms energy: -272.176941 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -67.374 flat angles C4'-P-C4' energy: -62.097 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -54.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -684.370270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.370270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.370270 (E_RNA) where: Base-Base interactions energy: -430.734 where: short stacking energy: -199.109 Base-Backbone interact. energy: -1.630 local terms energy: -252.006828 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -59.292 flat angles C4'-P-C4' energy: -60.201 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -675.187367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.187367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.187367 (E_RNA) where: Base-Base interactions energy: -447.986 where: short stacking energy: -183.665 Base-Backbone interact. energy: -1.510 local terms energy: -225.691718 where: bonds (distance) C4'-P energy: -56.238 bonds (distance) P-C4' energy: -53.748 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -481.051075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.051075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.051075 (E_RNA) where: Base-Base interactions energy: -269.727 where: short stacking energy: -140.446 Base-Backbone interact. energy: -0.176 local terms energy: -211.148124 where: bonds (distance) C4'-P energy: -58.371 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -263.914148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.914148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.914148 (E_RNA) where: Base-Base interactions energy: -109.677 where: short stacking energy: -91.342 Base-Backbone interact. energy: -0.302 local terms energy: -153.934860 where: bonds (distance) C4'-P energy: -52.258 bonds (distance) P-C4' energy: -48.601 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: 1.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1132.395534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.395534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.395534 (E_RNA) where: Base-Base interactions energy: -775.699 where: short stacking energy: -356.841 Base-Backbone interact. energy: -0.714 local terms energy: -355.982328 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -65.535 flat angles C4'-P-C4' energy: -77.627 flat angles P-C4'-P energy: -51.661 tors. eta vs tors. theta energy: -111.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1053.964062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.964062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.964062 (E_RNA) where: Base-Base interactions energy: -715.229 where: short stacking energy: -313.543 Base-Backbone interact. energy: -1.309 local terms energy: -337.425874 where: bonds (distance) C4'-P energy: -69.121 bonds (distance) P-C4' energy: -59.282 flat angles C4'-P-C4' energy: -61.667 flat angles P-C4'-P energy: -51.126 tors. eta vs tors. theta energy: -96.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1017.816338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.816338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.816338 (E_RNA) where: Base-Base interactions energy: -690.154 where: short stacking energy: -311.050 Base-Backbone interact. energy: 0.100 local terms energy: -327.762239 where: bonds (distance) C4'-P energy: -58.685 bonds (distance) P-C4' energy: -61.799 flat angles C4'-P-C4' energy: -70.372 flat angles P-C4'-P energy: -48.371 tors. eta vs tors. theta energy: -88.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -978.736173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.736173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.736173 (E_RNA) where: Base-Base interactions energy: -666.518 where: short stacking energy: -300.612 Base-Backbone interact. energy: 2.116 local terms energy: -314.334617 where: bonds (distance) C4'-P energy: -58.776 bonds (distance) P-C4' energy: -62.808 flat angles C4'-P-C4' energy: -66.919 flat angles P-C4'-P energy: -41.836 tors. eta vs tors. theta energy: -83.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -950.408197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.408197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.408197 (E_RNA) where: Base-Base interactions energy: -656.252 where: short stacking energy: -270.947 Base-Backbone interact. energy: -0.497 local terms energy: -293.659797 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -58.994 flat angles C4'-P-C4' energy: -63.049 flat angles P-C4'-P energy: -44.215 tors. eta vs tors. theta energy: -75.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -801.876680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.876680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.876680 (E_RNA) where: Base-Base interactions energy: -547.968 where: short stacking energy: -242.522 Base-Backbone interact. energy: 0.028 local terms energy: -253.937599 where: bonds (distance) C4'-P energy: -55.186 bonds (distance) P-C4' energy: -55.172 flat angles C4'-P-C4' energy: -60.802 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -677.597380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.597380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.597380 (E_RNA) where: Base-Base interactions energy: -437.847 where: short stacking energy: -199.777 Base-Backbone interact. energy: 0.845 local terms energy: -240.594715 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -50.315 flat angles C4'-P-C4' energy: -63.023 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -668.087803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.087803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.087803 (E_RNA) where: Base-Base interactions energy: -437.974 where: short stacking energy: -188.056 Base-Backbone interact. energy: 0.216 local terms energy: -230.329903 where: bonds (distance) C4'-P energy: -59.227 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -420.762078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.762078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.762078 (E_RNA) where: Base-Base interactions energy: -228.209 where: short stacking energy: -119.756 Base-Backbone interact. energy: 0.083 local terms energy: -192.636345 where: bonds (distance) C4'-P energy: -62.948 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -24.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -273.070984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.070984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.070984 (E_RNA) where: Base-Base interactions energy: -98.223 where: short stacking energy: -94.997 Base-Backbone interact. energy: -1.077 local terms energy: -173.771194 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -52.391 flat angles C4'-P-C4' energy: -55.264 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: 8.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1118.793733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.793733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.793733 (E_RNA) where: Base-Base interactions energy: -757.404 where: short stacking energy: -347.545 Base-Backbone interact. energy: -0.348 local terms energy: -361.041701 where: bonds (distance) C4'-P energy: -63.563 bonds (distance) P-C4' energy: -62.632 flat angles C4'-P-C4' energy: -76.046 flat angles P-C4'-P energy: -47.939 tors. eta vs tors. theta energy: -110.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1053.229997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.229997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.229997 (E_RNA) where: Base-Base interactions energy: -715.703 where: short stacking energy: -312.340 Base-Backbone interact. energy: -0.784 local terms energy: -336.743026 where: bonds (distance) C4'-P energy: -59.795 bonds (distance) P-C4' energy: -60.890 flat angles C4'-P-C4' energy: -68.539 flat angles P-C4'-P energy: -48.007 tors. eta vs tors. theta energy: -99.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1051.693144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.693144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.693144 (E_RNA) where: Base-Base interactions energy: -709.347 where: short stacking energy: -314.040 Base-Backbone interact. energy: 3.082 local terms energy: -345.428300 where: bonds (distance) C4'-P energy: -56.929 bonds (distance) P-C4' energy: -65.268 flat angles C4'-P-C4' energy: -82.282 flat angles P-C4'-P energy: -46.534 tors. eta vs tors. theta energy: -94.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1029.220469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.220469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.220469 (E_RNA) where: Base-Base interactions energy: -695.387 where: short stacking energy: -287.435 Base-Backbone interact. energy: -0.975 local terms energy: -332.858544 where: bonds (distance) C4'-P energy: -61.716 bonds (distance) P-C4' energy: -68.975 flat angles C4'-P-C4' energy: -60.904 flat angles P-C4'-P energy: -48.289 tors. eta vs tors. theta energy: -92.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -961.766613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.766613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.766613 (E_RNA) where: Base-Base interactions energy: -658.217 where: short stacking energy: -288.126 Base-Backbone interact. energy: -1.970 local terms energy: -301.579086 where: bonds (distance) C4'-P energy: -55.810 bonds (distance) P-C4' energy: -56.708 flat angles C4'-P-C4' energy: -70.170 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -85.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -822.963661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.963661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.963661 (E_RNA) where: Base-Base interactions energy: -539.150 where: short stacking energy: -247.345 Base-Backbone interact. energy: -1.552 local terms energy: -282.261270 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -59.844 flat angles C4'-P-C4' energy: -60.066 flat angles P-C4'-P energy: -50.523 tors. eta vs tors. theta energy: -65.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -675.445286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.445286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.445286 (E_RNA) where: Base-Base interactions energy: -429.552 where: short stacking energy: -201.463 Base-Backbone interact. energy: 1.558 local terms energy: -247.451461 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -51.225 flat angles C4'-P-C4' energy: -68.665 flat angles P-C4'-P energy: -43.452 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -640.607672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.607672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.607672 (E_RNA) where: Base-Base interactions energy: -427.717 where: short stacking energy: -203.527 Base-Backbone interact. energy: 1.621 local terms energy: -214.511664 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -435.152417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.152417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.152417 (E_RNA) where: Base-Base interactions energy: -236.783 where: short stacking energy: -130.090 Base-Backbone interact. energy: -0.798 local terms energy: -197.571380 where: bonds (distance) C4'-P energy: -37.784 bonds (distance) P-C4' energy: -60.060 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -273.216492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.216492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.216492 (E_RNA) where: Base-Base interactions energy: -94.368 where: short stacking energy: -68.987 Base-Backbone interact. energy: 0.196 local terms energy: -179.044392 where: bonds (distance) C4'-P energy: -57.981 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: 8.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1124.617304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.617304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.617304 (E_RNA) where: Base-Base interactions energy: -766.395 where: short stacking energy: -363.360 Base-Backbone interact. energy: -1.689 local terms energy: -356.532715 where: bonds (distance) C4'-P energy: -59.223 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -75.773 flat angles P-C4'-P energy: -52.585 tors. eta vs tors. theta energy: -117.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1063.261027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.261027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.261027 (E_RNA) where: Base-Base interactions energy: -722.862 where: short stacking energy: -334.749 Base-Backbone interact. energy: -1.454 local terms energy: -338.945549 where: bonds (distance) C4'-P energy: -62.732 bonds (distance) P-C4' energy: -62.825 flat angles C4'-P-C4' energy: -72.409 flat angles P-C4'-P energy: -50.801 tors. eta vs tors. theta energy: -90.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1026.859944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.859944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.859944 (E_RNA) where: Base-Base interactions energy: -699.975 where: short stacking energy: -293.958 Base-Backbone interact. energy: -0.829 local terms energy: -326.056457 where: bonds (distance) C4'-P energy: -57.955 bonds (distance) P-C4' energy: -68.632 flat angles C4'-P-C4' energy: -74.969 flat angles P-C4'-P energy: -40.084 tors. eta vs tors. theta energy: -84.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1011.058269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.058269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.058269 (E_RNA) where: Base-Base interactions energy: -706.037 where: short stacking energy: -320.131 Base-Backbone interact. energy: 1.085 local terms energy: -306.105648 where: bonds (distance) C4'-P energy: -52.075 bonds (distance) P-C4' energy: -56.725 flat angles C4'-P-C4' energy: -64.167 flat angles P-C4'-P energy: -43.060 tors. eta vs tors. theta energy: -90.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -941.261623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.261623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.261623 (E_RNA) where: Base-Base interactions energy: -614.486 where: short stacking energy: -261.228 Base-Backbone interact. energy: 0.346 local terms energy: -327.121896 where: bonds (distance) C4'-P energy: -65.321 bonds (distance) P-C4' energy: -73.822 flat angles C4'-P-C4' energy: -69.407 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -82.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -820.699540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.699540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.699540 (E_RNA) where: Base-Base interactions energy: -539.783 where: short stacking energy: -250.355 Base-Backbone interact. energy: -2.193 local terms energy: -278.722754 where: bonds (distance) C4'-P energy: -64.104 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -47.771 tors. eta vs tors. theta energy: -70.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -731.570141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.570141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.570141 (E_RNA) where: Base-Base interactions energy: -472.579 where: short stacking energy: -209.932 Base-Backbone interact. energy: 0.340 local terms energy: -259.331844 where: bonds (distance) C4'-P energy: -59.494 bonds (distance) P-C4' energy: -52.466 flat angles C4'-P-C4' energy: -65.122 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -52.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -657.482477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.482477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.482477 (E_RNA) where: Base-Base interactions energy: -394.729 where: short stacking energy: -193.973 Base-Backbone interact. energy: 0.787 local terms energy: -263.540203 where: bonds (distance) C4'-P energy: -55.696 bonds (distance) P-C4' energy: -58.974 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -45.033 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -417.057079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.057079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.057079 (E_RNA) where: Base-Base interactions energy: -219.845 where: short stacking energy: -110.538 Base-Backbone interact. energy: -1.090 local terms energy: -196.121390 where: bonds (distance) C4'-P energy: -58.655 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -56.856 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -273.852531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.852531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.852531 (E_RNA) where: Base-Base interactions energy: -113.531 where: short stacking energy: -68.860 Base-Backbone interact. energy: 0.653 local terms energy: -160.974590 where: bonds (distance) C4'-P energy: -58.582 bonds (distance) P-C4' energy: -49.412 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: 3.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1121.039339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.039339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.039339 (E_RNA) where: Base-Base interactions energy: -753.191 where: short stacking energy: -336.136 Base-Backbone interact. energy: -1.740 local terms energy: -366.108322 where: bonds (distance) C4'-P energy: -58.030 bonds (distance) P-C4' energy: -65.914 flat angles C4'-P-C4' energy: -72.616 flat angles P-C4'-P energy: -54.844 tors. eta vs tors. theta energy: -114.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1050.091353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.091353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.091353 (E_RNA) where: Base-Base interactions energy: -706.568 where: short stacking energy: -317.660 Base-Backbone interact. energy: -1.168 local terms energy: -342.355668 where: bonds (distance) C4'-P energy: -58.540 bonds (distance) P-C4' energy: -68.708 flat angles C4'-P-C4' energy: -71.595 flat angles P-C4'-P energy: -51.576 tors. eta vs tors. theta energy: -91.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1024.612410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.612410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.612410 (E_RNA) where: Base-Base interactions energy: -711.126 where: short stacking energy: -299.783 Base-Backbone interact. energy: -3.025 local terms energy: -310.461221 where: bonds (distance) C4'-P energy: -55.267 bonds (distance) P-C4' energy: -65.232 flat angles C4'-P-C4' energy: -66.302 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -84.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1014.357371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.357371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.357371 (E_RNA) where: Base-Base interactions energy: -702.845 where: short stacking energy: -297.695 Base-Backbone interact. energy: 1.352 local terms energy: -312.863459 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -58.348 flat angles C4'-P-C4' energy: -68.631 flat angles P-C4'-P energy: -44.294 tors. eta vs tors. theta energy: -90.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -951.704735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.704735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.704735 (E_RNA) where: Base-Base interactions energy: -632.425 where: short stacking energy: -281.877 Base-Backbone interact. energy: -0.964 local terms energy: -318.316377 where: bonds (distance) C4'-P energy: -59.798 bonds (distance) P-C4' energy: -65.388 flat angles C4'-P-C4' energy: -62.339 flat angles P-C4'-P energy: -46.708 tors. eta vs tors. theta energy: -84.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -730.088602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.088602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.088602 (E_RNA) where: Base-Base interactions energy: -465.476 where: short stacking energy: -220.404 Base-Backbone interact. energy: -1.339 local terms energy: -263.273550 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -66.405 flat angles C4'-P-C4' energy: -58.209 flat angles P-C4'-P energy: -42.166 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -821.820399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.820399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.820399 (E_RNA) where: Base-Base interactions energy: -535.193 where: short stacking energy: -232.092 Base-Backbone interact. energy: 1.993 local terms energy: -288.620586 where: bonds (distance) C4'-P energy: -54.675 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -62.857 flat angles P-C4'-P energy: -43.722 tors. eta vs tors. theta energy: -73.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -628.033560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.033560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.033560 (E_RNA) where: Base-Base interactions energy: -396.336 where: short stacking energy: -188.406 Base-Backbone interact. energy: -0.631 local terms energy: -231.066140 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -54.415 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -425.889371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.889371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.889371 (E_RNA) where: Base-Base interactions energy: -236.723 where: short stacking energy: -129.538 Base-Backbone interact. energy: 1.121 local terms energy: -190.287184 where: bonds (distance) C4'-P energy: -49.107 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -55.100 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -6.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -237.606742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.606742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.606742 (E_RNA) where: Base-Base interactions energy: -84.331 where: short stacking energy: -77.817 Base-Backbone interact. energy: -0.754 local terms energy: -152.521531 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -56.328 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: 4.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1116.395022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.395022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.395022 (E_RNA) where: Base-Base interactions energy: -761.266 where: short stacking energy: -325.139 Base-Backbone interact. energy: 0.071 local terms energy: -355.199406 where: bonds (distance) C4'-P energy: -66.080 bonds (distance) P-C4' energy: -59.109 flat angles C4'-P-C4' energy: -68.752 flat angles P-C4'-P energy: -53.014 tors. eta vs tors. theta energy: -108.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1048.739294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.739294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.739294 (E_RNA) where: Base-Base interactions energy: -710.350 where: short stacking energy: -310.424 Base-Backbone interact. energy: -1.010 local terms energy: -337.379359 where: bonds (distance) C4'-P energy: -60.916 bonds (distance) P-C4' energy: -63.124 flat angles C4'-P-C4' energy: -71.887 flat angles P-C4'-P energy: -51.881 tors. eta vs tors. theta energy: -89.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1003.148701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.148701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.148701 (E_RNA) where: Base-Base interactions energy: -693.296 where: short stacking energy: -301.447 Base-Backbone interact. energy: -1.819 local terms energy: -308.033673 where: bonds (distance) C4'-P energy: -64.799 bonds (distance) P-C4' energy: -53.637 flat angles C4'-P-C4' energy: -68.924 flat angles P-C4'-P energy: -42.685 tors. eta vs tors. theta energy: -77.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1009.853934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.853934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.853934 (E_RNA) where: Base-Base interactions energy: -692.551 where: short stacking energy: -294.002 Base-Backbone interact. energy: -0.675 local terms energy: -316.628193 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -61.211 flat angles C4'-P-C4' energy: -74.457 flat angles P-C4'-P energy: -39.276 tors. eta vs tors. theta energy: -88.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -933.379390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.379390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.379390 (E_RNA) where: Base-Base interactions energy: -636.760 where: short stacking energy: -275.669 Base-Backbone interact. energy: 0.508 local terms energy: -297.127465 where: bonds (distance) C4'-P energy: -51.235 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -63.982 flat angles P-C4'-P energy: -43.306 tors. eta vs tors. theta energy: -88.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -787.648494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.648494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.648494 (E_RNA) where: Base-Base interactions energy: -513.376 where: short stacking energy: -243.119 Base-Backbone interact. energy: -0.626 local terms energy: -273.646383 where: bonds (distance) C4'-P energy: -50.177 bonds (distance) P-C4' energy: -65.092 flat angles C4'-P-C4' energy: -59.087 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -68.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -791.931193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.931193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.931193 (E_RNA) where: Base-Base interactions energy: -532.576 where: short stacking energy: -229.619 Base-Backbone interact. energy: 0.798 local terms energy: -260.153246 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -54.326 flat angles C4'-P-C4' energy: -63.989 flat angles P-C4'-P energy: -41.363 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -612.780599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.780599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.780599 (E_RNA) where: Base-Base interactions energy: -373.143 where: short stacking energy: -189.880 Base-Backbone interact. energy: -0.854 local terms energy: -238.784056 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -61.310 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -43.533 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -421.923998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.923998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.923998 (E_RNA) where: Base-Base interactions energy: -198.498 where: short stacking energy: -112.898 Base-Backbone interact. energy: -0.465 local terms energy: -222.961003 where: bonds (distance) C4'-P energy: -55.970 bonds (distance) P-C4' energy: -58.128 flat angles C4'-P-C4' energy: -59.493 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -15.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -331.307049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.307049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.307049 (E_RNA) where: Base-Base interactions energy: -149.461 where: short stacking energy: -92.543 Base-Backbone interact. energy: 3.333 local terms energy: -185.179136 where: bonds (distance) C4'-P energy: -50.169 bonds (distance) P-C4' energy: -54.611 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -3.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1106.938531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.938531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.938531 (E_RNA) where: Base-Base interactions energy: -743.961 where: short stacking energy: -325.340 Base-Backbone interact. energy: -0.572 local terms energy: -362.405318 where: bonds (distance) C4'-P energy: -68.881 bonds (distance) P-C4' energy: -72.208 flat angles C4'-P-C4' energy: -69.775 flat angles P-C4'-P energy: -49.417 tors. eta vs tors. theta energy: -102.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1054.818946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.818946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.818946 (E_RNA) where: Base-Base interactions energy: -720.777 where: short stacking energy: -306.892 Base-Backbone interact. energy: -1.100 local terms energy: -332.941118 where: bonds (distance) C4'-P energy: -61.478 bonds (distance) P-C4' energy: -62.285 flat angles C4'-P-C4' energy: -71.463 flat angles P-C4'-P energy: -48.406 tors. eta vs tors. theta energy: -89.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1051.512664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.512664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.512664 (E_RNA) where: Base-Base interactions energy: -727.164 where: short stacking energy: -302.997 Base-Backbone interact. energy: -1.814 local terms energy: -322.534547 where: bonds (distance) C4'-P energy: -50.493 bonds (distance) P-C4' energy: -63.696 flat angles C4'-P-C4' energy: -68.567 flat angles P-C4'-P energy: -50.527 tors. eta vs tors. theta energy: -89.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -997.375554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.375554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.375554 (E_RNA) where: Base-Base interactions energy: -681.758 where: short stacking energy: -281.609 Base-Backbone interact. energy: -0.437 local terms energy: -315.181250 where: bonds (distance) C4'-P energy: -54.608 bonds (distance) P-C4' energy: -67.355 flat angles C4'-P-C4' energy: -62.684 flat angles P-C4'-P energy: -44.734 tors. eta vs tors. theta energy: -85.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -974.516392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.516392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.516392 (E_RNA) where: Base-Base interactions energy: -660.303 where: short stacking energy: -283.987 Base-Backbone interact. energy: -0.031 local terms energy: -314.182433 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -59.193 flat angles C4'-P-C4' energy: -57.079 flat angles P-C4'-P energy: -59.056 tors. eta vs tors. theta energy: -87.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -813.492955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.492955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.492955 (E_RNA) where: Base-Base interactions energy: -527.649 where: short stacking energy: -236.515 Base-Backbone interact. energy: -1.002 local terms energy: -284.842212 where: bonds (distance) C4'-P energy: -66.824 bonds (distance) P-C4' energy: -63.735 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -62.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -752.951334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.951334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.951334 (E_RNA) where: Base-Base interactions energy: -492.657 where: short stacking energy: -214.612 Base-Backbone interact. energy: -0.735 local terms energy: -259.559214 where: bonds (distance) C4'-P energy: -45.919 bonds (distance) P-C4' energy: -64.461 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -41.593 tors. eta vs tors. theta energy: -58.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -610.923337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.923337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.923337 (E_RNA) where: Base-Base interactions energy: -396.807 where: short stacking energy: -182.054 Base-Backbone interact. energy: 3.121 local terms energy: -217.236965 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -53.643 flat angles C4'-P-C4' energy: -38.525 flat angles P-C4'-P energy: -40.635 tors. eta vs tors. theta energy: -33.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -425.444372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.444372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.444372 (E_RNA) where: Base-Base interactions energy: -213.648 where: short stacking energy: -101.685 Base-Backbone interact. energy: -0.451 local terms energy: -211.345341 where: bonds (distance) C4'-P energy: -51.323 bonds (distance) P-C4' energy: -60.078 flat angles C4'-P-C4' energy: -53.624 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -14.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -286.643838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.643838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.643838 (E_RNA) where: Base-Base interactions energy: -104.518 where: short stacking energy: -83.567 Base-Backbone interact. energy: 1.845 local terms energy: -183.970560 where: bonds (distance) C4'-P energy: -56.505 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: 0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1120.015880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.015880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.015880 (E_RNA) where: Base-Base interactions energy: -769.075 where: short stacking energy: -334.042 Base-Backbone interact. energy: -0.239 local terms energy: -350.702219 where: bonds (distance) C4'-P energy: -66.680 bonds (distance) P-C4' energy: -64.277 flat angles C4'-P-C4' energy: -67.293 flat angles P-C4'-P energy: -46.158 tors. eta vs tors. theta energy: -106.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1046.094642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.094642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.094642 (E_RNA) where: Base-Base interactions energy: -711.737 where: short stacking energy: -311.128 Base-Backbone interact. energy: -2.330 local terms energy: -332.028223 where: bonds (distance) C4'-P energy: -69.248 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -77.843 flat angles P-C4'-P energy: -45.076 tors. eta vs tors. theta energy: -91.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1047.775419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.775419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.775419 (E_RNA) where: Base-Base interactions energy: -723.074 where: short stacking energy: -288.691 Base-Backbone interact. energy: -1.106 local terms energy: -323.594593 where: bonds (distance) C4'-P energy: -61.311 bonds (distance) P-C4' energy: -63.635 flat angles C4'-P-C4' energy: -70.620 flat angles P-C4'-P energy: -43.414 tors. eta vs tors. theta energy: -84.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -997.396035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.396035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.396035 (E_RNA) where: Base-Base interactions energy: -672.770 where: short stacking energy: -284.487 Base-Backbone interact. energy: -1.071 local terms energy: -323.555390 where: bonds (distance) C4'-P energy: -59.132 bonds (distance) P-C4' energy: -57.728 flat angles C4'-P-C4' energy: -73.609 flat angles P-C4'-P energy: -49.503 tors. eta vs tors. theta energy: -83.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1003.441522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.441522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.441522 (E_RNA) where: Base-Base interactions energy: -699.913 where: short stacking energy: -293.387 Base-Backbone interact. energy: -1.265 local terms energy: -302.263437 where: bonds (distance) C4'-P energy: -61.848 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -59.243 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -89.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -883.886876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.886876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.886876 (E_RNA) where: Base-Base interactions energy: -614.995 where: short stacking energy: -270.415 Base-Backbone interact. energy: 0.419 local terms energy: -269.310823 where: bonds (distance) C4'-P energy: -52.722 bonds (distance) P-C4' energy: -55.928 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -72.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -737.745248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.745248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.745248 (E_RNA) where: Base-Base interactions energy: -472.773 where: short stacking energy: -206.689 Base-Backbone interact. energy: -3.089 local terms energy: -261.883743 where: bonds (distance) C4'-P energy: -69.351 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -38.848 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -642.959507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.959507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.959507 (E_RNA) where: Base-Base interactions energy: -396.687 where: short stacking energy: -186.346 Base-Backbone interact. energy: 0.903 local terms energy: -247.174743 where: bonds (distance) C4'-P energy: -61.525 bonds (distance) P-C4' energy: -56.774 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -468.748159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.748159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.748159 (E_RNA) where: Base-Base interactions energy: -244.371 where: short stacking energy: -125.762 Base-Backbone interact. energy: 0.115 local terms energy: -224.492060 where: bonds (distance) C4'-P energy: -59.483 bonds (distance) P-C4' energy: -54.972 flat angles C4'-P-C4' energy: -62.496 flat angles P-C4'-P energy: -38.065 tors. eta vs tors. theta energy: -9.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -275.257309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.257309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.257309 (E_RNA) where: Base-Base interactions energy: -106.961 where: short stacking energy: -100.231 Base-Backbone interact. energy: -0.865 local terms energy: -167.431710 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -10.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1119.268024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.268024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.268024 (E_RNA) where: Base-Base interactions energy: -774.265 where: short stacking energy: -343.640 Base-Backbone interact. energy: 0.678 local terms energy: -345.680795 where: bonds (distance) C4'-P energy: -54.618 bonds (distance) P-C4' energy: -59.457 flat angles C4'-P-C4' energy: -67.062 flat angles P-C4'-P energy: -53.224 tors. eta vs tors. theta energy: -111.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1039.659833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.659833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.659833 (E_RNA) where: Base-Base interactions energy: -699.231 where: short stacking energy: -321.264 Base-Backbone interact. energy: -1.326 local terms energy: -339.102866 where: bonds (distance) C4'-P energy: -60.093 bonds (distance) P-C4' energy: -71.206 flat angles C4'-P-C4' energy: -73.300 flat angles P-C4'-P energy: -43.572 tors. eta vs tors. theta energy: -90.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1021.145876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.145876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.145876 (E_RNA) where: Base-Base interactions energy: -699.508 where: short stacking energy: -305.615 Base-Backbone interact. energy: -1.809 local terms energy: -319.828905 where: bonds (distance) C4'-P energy: -62.591 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -69.534 flat angles P-C4'-P energy: -44.502 tors. eta vs tors. theta energy: -90.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -951.708698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.708698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.708698 (E_RNA) where: Base-Base interactions energy: -655.172 where: short stacking energy: -299.109 Base-Backbone interact. energy: -1.132 local terms energy: -295.404297 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -56.368 flat angles C4'-P-C4' energy: -68.527 flat angles P-C4'-P energy: -42.565 tors. eta vs tors. theta energy: -83.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -976.034342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.034342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.034342 (E_RNA) where: Base-Base interactions energy: -651.717 where: short stacking energy: -280.314 Base-Backbone interact. energy: -0.548 local terms energy: -323.769196 where: bonds (distance) C4'-P energy: -57.074 bonds (distance) P-C4' energy: -62.688 flat angles C4'-P-C4' energy: -60.479 flat angles P-C4'-P energy: -49.640 tors. eta vs tors. theta energy: -93.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -878.584427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.584427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.584427 (E_RNA) where: Base-Base interactions energy: -577.965 where: short stacking energy: -238.353 Base-Backbone interact. energy: -1.441 local terms energy: -299.177774 where: bonds (distance) C4'-P energy: -62.437 bonds (distance) P-C4' energy: -62.408 flat angles C4'-P-C4' energy: -67.326 flat angles P-C4'-P energy: -41.454 tors. eta vs tors. theta energy: -65.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -766.566847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.566847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.566847 (E_RNA) where: Base-Base interactions energy: -492.360 where: short stacking energy: -224.183 Base-Backbone interact. energy: -0.462 local terms energy: -273.745285 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -59.933 flat angles C4'-P-C4' energy: -58.053 flat angles P-C4'-P energy: -47.936 tors. eta vs tors. theta energy: -58.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -644.690602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.690602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.690602 (E_RNA) where: Base-Base interactions energy: -429.767 where: short stacking energy: -187.765 Base-Backbone interact. energy: 0.344 local terms energy: -215.268440 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -491.534447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.534447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.534447 (E_RNA) where: Base-Base interactions energy: -282.913 where: short stacking energy: -151.479 Base-Backbone interact. energy: 1.027 local terms energy: -209.648060 where: bonds (distance) C4'-P energy: -57.659 bonds (distance) P-C4' energy: -54.843 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -24.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -297.688214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.688214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.688214 (E_RNA) where: Base-Base interactions energy: -109.913 where: short stacking energy: -80.986 Base-Backbone interact. energy: -0.361 local terms energy: -187.413979 where: bonds (distance) C4'-P energy: -59.414 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -4.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1144.186930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.186930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.186930 (E_RNA) where: Base-Base interactions energy: -769.794 where: short stacking energy: -354.649 Base-Backbone interact. energy: -0.790 local terms energy: -373.602900 where: bonds (distance) C4'-P energy: -73.132 bonds (distance) P-C4' energy: -64.996 flat angles C4'-P-C4' energy: -70.806 flat angles P-C4'-P energy: -54.739 tors. eta vs tors. theta energy: -109.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1054.654879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.654879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.654879 (E_RNA) where: Base-Base interactions energy: -722.693 where: short stacking energy: -300.217 Base-Backbone interact. energy: -0.353 local terms energy: -331.608092 where: bonds (distance) C4'-P energy: -62.787 bonds (distance) P-C4' energy: -67.284 flat angles C4'-P-C4' energy: -66.580 flat angles P-C4'-P energy: -49.504 tors. eta vs tors. theta energy: -85.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1017.311502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.311502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.311502 (E_RNA) where: Base-Base interactions energy: -692.859 where: short stacking energy: -298.693 Base-Backbone interact. energy: -0.465 local terms energy: -323.988043 where: bonds (distance) C4'-P energy: -61.599 bonds (distance) P-C4' energy: -62.697 flat angles C4'-P-C4' energy: -66.720 flat angles P-C4'-P energy: -46.311 tors. eta vs tors. theta energy: -86.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -951.837262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.837262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.837262 (E_RNA) where: Base-Base interactions energy: -636.127 where: short stacking energy: -282.060 Base-Backbone interact. energy: 0.276 local terms energy: -315.986578 where: bonds (distance) C4'-P energy: -59.633 bonds (distance) P-C4' energy: -58.352 flat angles C4'-P-C4' energy: -70.523 flat angles P-C4'-P energy: -43.877 tors. eta vs tors. theta energy: -83.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -977.924500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.924500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.924500 (E_RNA) where: Base-Base interactions energy: -655.531 where: short stacking energy: -280.815 Base-Backbone interact. energy: -1.081 local terms energy: -321.311813 where: bonds (distance) C4'-P energy: -69.618 bonds (distance) P-C4' energy: -60.959 flat angles C4'-P-C4' energy: -62.557 flat angles P-C4'-P energy: -45.540 tors. eta vs tors. theta energy: -82.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -859.388794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.388794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.388794 (E_RNA) where: Base-Base interactions energy: -579.371 where: short stacking energy: -246.406 Base-Backbone interact. energy: -2.801 local terms energy: -277.217119 where: bonds (distance) C4'-P energy: -52.571 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -60.979 flat angles P-C4'-P energy: -40.833 tors. eta vs tors. theta energy: -68.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -732.863046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.863046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.863046 (E_RNA) where: Base-Base interactions energy: -464.139 where: short stacking energy: -214.847 Base-Backbone interact. energy: 3.189 local terms energy: -271.913631 where: bonds (distance) C4'-P energy: -55.857 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -64.117 flat angles P-C4'-P energy: -42.155 tors. eta vs tors. theta energy: -60.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -654.304316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.304316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.304316 (E_RNA) where: Base-Base interactions energy: -402.341 where: short stacking energy: -186.544 Base-Backbone interact. energy: -1.546 local terms energy: -250.416850 where: bonds (distance) C4'-P energy: -55.755 bonds (distance) P-C4' energy: -67.493 flat angles C4'-P-C4' energy: -53.404 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -499.150054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.150054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.150054 (E_RNA) where: Base-Base interactions energy: -265.262 where: short stacking energy: -129.164 Base-Backbone interact. energy: 1.038 local terms energy: -234.926220 where: bonds (distance) C4'-P energy: -59.728 bonds (distance) P-C4' energy: -56.690 flat angles C4'-P-C4' energy: -57.450 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -25.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -280.713455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.713455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.713455 (E_RNA) where: Base-Base interactions energy: -103.859 where: short stacking energy: -89.308 Base-Backbone interact. energy: 4.178 local terms energy: -181.032855 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -48.898 flat angles C4'-P-C4' energy: -57.661 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: 10.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1150.098477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.098477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.098477 (E_RNA) where: Base-Base interactions energy: -776.741 where: short stacking energy: -347.854 Base-Backbone interact. energy: -0.957 local terms energy: -372.399690 where: bonds (distance) C4'-P energy: -64.743 bonds (distance) P-C4' energy: -63.063 flat angles C4'-P-C4' energy: -78.502 flat angles P-C4'-P energy: -52.806 tors. eta vs tors. theta energy: -113.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1065.112561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.112561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.112561 (E_RNA) where: Base-Base interactions energy: -735.151 where: short stacking energy: -337.429 Base-Backbone interact. energy: 0.676 local terms energy: -330.638092 where: bonds (distance) C4'-P energy: -59.873 bonds (distance) P-C4' energy: -60.086 flat angles C4'-P-C4' energy: -66.487 flat angles P-C4'-P energy: -48.845 tors. eta vs tors. theta energy: -95.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1012.689136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.689136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.689136 (E_RNA) where: Base-Base interactions energy: -714.452 where: short stacking energy: -291.067 Base-Backbone interact. energy: -1.351 local terms energy: -296.885799 where: bonds (distance) C4'-P energy: -51.456 bonds (distance) P-C4' energy: -65.947 flat angles C4'-P-C4' energy: -65.343 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -81.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -990.581730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.581730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.581730 (E_RNA) where: Base-Base interactions energy: -670.070 where: short stacking energy: -271.552 Base-Backbone interact. energy: -1.353 local terms energy: -319.159177 where: bonds (distance) C4'-P energy: -53.919 bonds (distance) P-C4' energy: -73.270 flat angles C4'-P-C4' energy: -69.019 flat angles P-C4'-P energy: -44.617 tors. eta vs tors. theta energy: -78.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -951.480769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.480769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.480769 (E_RNA) where: Base-Base interactions energy: -641.218 where: short stacking energy: -280.558 Base-Backbone interact. energy: -0.326 local terms energy: -309.937462 where: bonds (distance) C4'-P energy: -55.695 bonds (distance) P-C4' energy: -61.641 flat angles C4'-P-C4' energy: -62.245 flat angles P-C4'-P energy: -43.033 tors. eta vs tors. theta energy: -87.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -889.620665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.620665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.620665 (E_RNA) where: Base-Base interactions energy: -601.945 where: short stacking energy: -271.141 Base-Backbone interact. energy: -0.165 local terms energy: -287.510908 where: bonds (distance) C4'-P energy: -51.897 bonds (distance) P-C4' energy: -63.993 flat angles C4'-P-C4' energy: -66.515 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -71.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -755.277845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.277845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.277845 (E_RNA) where: Base-Base interactions energy: -504.482 where: short stacking energy: -226.127 Base-Backbone interact. energy: -1.210 local terms energy: -249.585817 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -59.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -684.249037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.249037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.249037 (E_RNA) where: Base-Base interactions energy: -433.461 where: short stacking energy: -201.280 Base-Backbone interact. energy: -1.354 local terms energy: -249.433966 where: bonds (distance) C4'-P energy: -60.072 bonds (distance) P-C4' energy: -59.049 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -44.494 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -456.535620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.535620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.535620 (E_RNA) where: Base-Base interactions energy: -263.370 where: short stacking energy: -148.281 Base-Backbone interact. energy: -0.545 local terms energy: -192.620985 where: bonds (distance) C4'-P energy: -52.281 bonds (distance) P-C4' energy: -52.941 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -13.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -281.880345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.880345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.880345 (E_RNA) where: Base-Base interactions energy: -117.252 where: short stacking energy: -69.774 Base-Backbone interact. energy: -1.193 local terms energy: -163.435370 where: bonds (distance) C4'-P energy: -55.338 bonds (distance) P-C4' energy: -58.207 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: 12.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1130.455321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.455321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.455321 (E_RNA) where: Base-Base interactions energy: -771.368 where: short stacking energy: -348.075 Base-Backbone interact. energy: -0.294 local terms energy: -358.792826 where: bonds (distance) C4'-P energy: -57.869 bonds (distance) P-C4' energy: -75.163 flat angles C4'-P-C4' energy: -66.949 flat angles P-C4'-P energy: -50.561 tors. eta vs tors. theta energy: -108.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1060.285455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.285455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.285455 (E_RNA) where: Base-Base interactions energy: -723.477 where: short stacking energy: -319.507 Base-Backbone interact. energy: -0.915 local terms energy: -335.893619 where: bonds (distance) C4'-P energy: -59.098 bonds (distance) P-C4' energy: -62.102 flat angles C4'-P-C4' energy: -73.806 flat angles P-C4'-P energy: -41.099 tors. eta vs tors. theta energy: -99.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1010.265929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.265929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.265929 (E_RNA) where: Base-Base interactions energy: -686.738 where: short stacking energy: -294.249 Base-Backbone interact. energy: -0.482 local terms energy: -323.045718 where: bonds (distance) C4'-P energy: -53.664 bonds (distance) P-C4' energy: -66.460 flat angles C4'-P-C4' energy: -73.146 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -87.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1016.367442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.367442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.367442 (E_RNA) where: Base-Base interactions energy: -713.029 where: short stacking energy: -298.860 Base-Backbone interact. energy: 3.523 local terms energy: -306.861428 where: bonds (distance) C4'-P energy: -68.286 bonds (distance) P-C4' energy: -57.389 flat angles C4'-P-C4' energy: -63.473 flat angles P-C4'-P energy: -40.669 tors. eta vs tors. theta energy: -77.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -969.608994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.608994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.608994 (E_RNA) where: Base-Base interactions energy: -671.259 where: short stacking energy: -283.451 Base-Backbone interact. energy: 0.923 local terms energy: -299.272732 where: bonds (distance) C4'-P energy: -58.539 bonds (distance) P-C4' energy: -59.238 flat angles C4'-P-C4' energy: -60.658 flat angles P-C4'-P energy: -39.178 tors. eta vs tors. theta energy: -81.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -836.914621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.914621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.914621 (E_RNA) where: Base-Base interactions energy: -561.550 where: short stacking energy: -249.575 Base-Backbone interact. energy: -0.675 local terms energy: -274.689738 where: bonds (distance) C4'-P energy: -61.455 bonds (distance) P-C4' energy: -60.459 flat angles C4'-P-C4' energy: -55.806 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -63.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -758.733875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.733875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.733875 (E_RNA) where: Base-Base interactions energy: -508.113 where: short stacking energy: -247.472 Base-Backbone interact. energy: -2.001 local terms energy: -248.620298 where: bonds (distance) C4'-P energy: -52.814 bonds (distance) P-C4' energy: -58.054 flat angles C4'-P-C4' energy: -56.046 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -725.000789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.000789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.000789 (E_RNA) where: Base-Base interactions energy: -474.301 where: short stacking energy: -208.926 Base-Backbone interact. energy: 2.569 local terms energy: -253.268776 where: bonds (distance) C4'-P energy: -63.147 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -54.297 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -441.880376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.880376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.880376 (E_RNA) where: Base-Base interactions energy: -235.435 where: short stacking energy: -111.079 Base-Backbone interact. energy: -1.272 local terms energy: -205.173703 where: bonds (distance) C4'-P energy: -53.646 bonds (distance) P-C4' energy: -55.314 flat angles C4'-P-C4' energy: -55.327 flat angles P-C4'-P energy: -43.588 tors. eta vs tors. theta energy: 2.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -257.570418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.570418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.570418 (E_RNA) where: Base-Base interactions energy: -71.867 where: short stacking energy: -60.844 Base-Backbone interact. energy: 0.161 local terms energy: -185.865244 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -57.948 flat angles C4'-P-C4' energy: -55.286 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: 5.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1130.116510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.116510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.116510 (E_RNA) where: Base-Base interactions energy: -766.455 where: short stacking energy: -346.947 Base-Backbone interact. energy: -0.780 local terms energy: -362.881107 where: bonds (distance) C4'-P energy: -68.224 bonds (distance) P-C4' energy: -63.022 flat angles C4'-P-C4' energy: -75.978 flat angles P-C4'-P energy: -51.173 tors. eta vs tors. theta energy: -104.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1064.052660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.052660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.052660 (E_RNA) where: Base-Base interactions energy: -725.519 where: short stacking energy: -322.369 Base-Backbone interact. energy: -1.876 local terms energy: -336.656967 where: bonds (distance) C4'-P energy: -58.048 bonds (distance) P-C4' energy: -64.406 flat angles C4'-P-C4' energy: -71.632 flat angles P-C4'-P energy: -53.231 tors. eta vs tors. theta energy: -89.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1028.970977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.970977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.970977 (E_RNA) where: Base-Base interactions energy: -697.192 where: short stacking energy: -297.312 Base-Backbone interact. energy: -0.722 local terms energy: -331.057557 where: bonds (distance) C4'-P energy: -61.799 bonds (distance) P-C4' energy: -60.337 flat angles C4'-P-C4' energy: -75.442 flat angles P-C4'-P energy: -47.575 tors. eta vs tors. theta energy: -85.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -983.000254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.000254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.000254 (E_RNA) where: Base-Base interactions energy: -690.916 where: short stacking energy: -289.714 Base-Backbone interact. energy: -1.391 local terms energy: -290.693888 where: bonds (distance) C4'-P energy: -60.159 bonds (distance) P-C4' energy: -57.465 flat angles C4'-P-C4' energy: -60.106 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -77.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -943.099782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.099782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.099782 (E_RNA) where: Base-Base interactions energy: -649.930 where: short stacking energy: -273.880 Base-Backbone interact. energy: 0.903 local terms energy: -294.072680 where: bonds (distance) C4'-P energy: -55.125 bonds (distance) P-C4' energy: -57.063 flat angles C4'-P-C4' energy: -60.595 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -80.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -789.101951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.101951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.101951 (E_RNA) where: Base-Base interactions energy: -508.807 where: short stacking energy: -250.442 Base-Backbone interact. energy: -1.400 local terms energy: -278.895284 where: bonds (distance) C4'-P energy: -56.573 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -65.044 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -69.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -734.478440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.478440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.478440 (E_RNA) where: Base-Base interactions energy: -484.937 where: short stacking energy: -207.886 Base-Backbone interact. energy: 0.048 local terms energy: -249.589377 where: bonds (distance) C4'-P energy: -52.809 bonds (distance) P-C4' energy: -53.822 flat angles C4'-P-C4' energy: -54.186 flat angles P-C4'-P energy: -38.965 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -742.567428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.567428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.567428 (E_RNA) where: Base-Base interactions energy: -476.344 where: short stacking energy: -200.314 Base-Backbone interact. energy: 0.679 local terms energy: -266.901673 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -57.926 flat angles C4'-P-C4' energy: -56.664 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -385.282699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.282699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.282699 (E_RNA) where: Base-Base interactions energy: -197.844 where: short stacking energy: -107.737 Base-Backbone interact. energy: 2.816 local terms energy: -190.254051 where: bonds (distance) C4'-P energy: -55.980 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: 0.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -269.425187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.425187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.425187 (E_RNA) where: Base-Base interactions energy: -101.876 where: short stacking energy: -87.728 Base-Backbone interact. energy: -2.420 local terms energy: -165.129038 where: bonds (distance) C4'-P energy: -62.837 bonds (distance) P-C4' energy: -59.032 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: 8.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1110.960673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.960673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.960673 (E_RNA) where: Base-Base interactions energy: -749.040 where: short stacking energy: -334.742 Base-Backbone interact. energy: -2.359 local terms energy: -359.561382 where: bonds (distance) C4'-P energy: -62.834 bonds (distance) P-C4' energy: -59.849 flat angles C4'-P-C4' energy: -72.782 flat angles P-C4'-P energy: -58.468 tors. eta vs tors. theta energy: -105.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1077.362699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.362699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.362699 (E_RNA) where: Base-Base interactions energy: -735.725 where: short stacking energy: -323.255 Base-Backbone interact. energy: -0.321 local terms energy: -341.316886 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -62.626 flat angles C4'-P-C4' energy: -77.031 flat angles P-C4'-P energy: -55.451 tors. eta vs tors. theta energy: -95.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1019.520356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.520356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.520356 (E_RNA) where: Base-Base interactions energy: -708.958 where: short stacking energy: -287.616 Base-Backbone interact. energy: -1.481 local terms energy: -309.080559 where: bonds (distance) C4'-P energy: -61.189 bonds (distance) P-C4' energy: -62.333 flat angles C4'-P-C4' energy: -59.045 flat angles P-C4'-P energy: -48.485 tors. eta vs tors. theta energy: -78.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -991.473940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.473940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.473940 (E_RNA) where: Base-Base interactions energy: -663.064 where: short stacking energy: -295.098 Base-Backbone interact. energy: -0.590 local terms energy: -327.819525 where: bonds (distance) C4'-P energy: -53.075 bonds (distance) P-C4' energy: -64.820 flat angles C4'-P-C4' energy: -76.984 flat angles P-C4'-P energy: -43.495 tors. eta vs tors. theta energy: -89.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -944.338428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.338428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.338428 (E_RNA) where: Base-Base interactions energy: -640.097 where: short stacking energy: -281.342 Base-Backbone interact. energy: -0.964 local terms energy: -303.277509 where: bonds (distance) C4'-P energy: -64.392 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -64.141 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -80.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -805.420704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.420704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.420704 (E_RNA) where: Base-Base interactions energy: -544.278 where: short stacking energy: -243.484 Base-Backbone interact. energy: 0.312 local terms energy: -261.454709 where: bonds (distance) C4'-P energy: -48.906 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -65.470 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -60.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -730.206534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.206534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.206534 (E_RNA) where: Base-Base interactions energy: -462.942 where: short stacking energy: -215.387 Base-Backbone interact. energy: -1.313 local terms energy: -265.951817 where: bonds (distance) C4'-P energy: -49.382 bonds (distance) P-C4' energy: -65.184 flat angles C4'-P-C4' energy: -58.780 flat angles P-C4'-P energy: -44.503 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -682.548922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.548922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.548922 (E_RNA) where: Base-Base interactions energy: -445.678 where: short stacking energy: -194.898 Base-Backbone interact. energy: 0.848 local terms energy: -237.719561 where: bonds (distance) C4'-P energy: -52.339 bonds (distance) P-C4' energy: -55.869 flat angles C4'-P-C4' energy: -60.381 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -425.415858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.415858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.415858 (E_RNA) where: Base-Base interactions energy: -199.708 where: short stacking energy: -106.955 Base-Backbone interact. energy: -0.252 local terms energy: -225.455781 where: bonds (distance) C4'-P energy: -55.699 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -50.892 flat angles P-C4'-P energy: -41.715 tors. eta vs tors. theta energy: -13.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -263.322657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.322657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.322657 (E_RNA) where: Base-Base interactions energy: -118.501 where: short stacking energy: -90.577 Base-Backbone interact. energy: -2.336 local terms energy: -142.485306 where: bonds (distance) C4'-P energy: -46.555 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: 15.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1119.605138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.605138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.605138 (E_RNA) where: Base-Base interactions energy: -749.569 where: short stacking energy: -342.398 Base-Backbone interact. energy: -1.580 local terms energy: -368.456360 where: bonds (distance) C4'-P energy: -66.681 bonds (distance) P-C4' energy: -65.205 flat angles C4'-P-C4' energy: -76.023 flat angles P-C4'-P energy: -53.631 tors. eta vs tors. theta energy: -106.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1075.159615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.159615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.159615 (E_RNA) where: Base-Base interactions energy: -730.239 where: short stacking energy: -334.960 Base-Backbone interact. energy: 0.629 local terms energy: -345.548794 where: bonds (distance) C4'-P energy: -65.984 bonds (distance) P-C4' energy: -66.386 flat angles C4'-P-C4' energy: -65.025 flat angles P-C4'-P energy: -48.338 tors. eta vs tors. theta energy: -99.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1025.500925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.500925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.500925 (E_RNA) where: Base-Base interactions energy: -719.456 where: short stacking energy: -300.772 Base-Backbone interact. energy: -0.262 local terms energy: -305.783341 where: bonds (distance) C4'-P energy: -63.249 bonds (distance) P-C4' energy: -61.927 flat angles C4'-P-C4' energy: -67.551 flat angles P-C4'-P energy: -41.012 tors. eta vs tors. theta energy: -72.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -983.217063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.217063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.217063 (E_RNA) where: Base-Base interactions energy: -674.250 where: short stacking energy: -286.081 Base-Backbone interact. energy: 1.453 local terms energy: -310.419783 where: bonds (distance) C4'-P energy: -58.420 bonds (distance) P-C4' energy: -65.490 flat angles C4'-P-C4' energy: -58.004 flat angles P-C4'-P energy: -43.524 tors. eta vs tors. theta energy: -84.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -947.920406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.920406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.920406 (E_RNA) where: Base-Base interactions energy: -646.320 where: short stacking energy: -273.063 Base-Backbone interact. energy: 1.004 local terms energy: -302.605128 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -61.957 flat angles C4'-P-C4' energy: -64.703 flat angles P-C4'-P energy: -45.241 tors. eta vs tors. theta energy: -83.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -788.369475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.369475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.369475 (E_RNA) where: Base-Base interactions energy: -514.481 where: short stacking energy: -246.526 Base-Backbone interact. energy: -1.036 local terms energy: -272.852170 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -64.278 flat angles P-C4'-P energy: -45.565 tors. eta vs tors. theta energy: -71.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -707.666163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.666163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.666163 (E_RNA) where: Base-Base interactions energy: -446.438 where: short stacking energy: -223.257 Base-Backbone interact. energy: -0.314 local terms energy: -260.913667 where: bonds (distance) C4'-P energy: -55.233 bonds (distance) P-C4' energy: -55.009 flat angles C4'-P-C4' energy: -67.184 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -699.726542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.726542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.726542 (E_RNA) where: Base-Base interactions energy: -445.460 where: short stacking energy: -199.342 Base-Backbone interact. energy: 5.079 local terms energy: -259.345554 where: bonds (distance) C4'-P energy: -56.945 bonds (distance) P-C4' energy: -51.768 flat angles C4'-P-C4' energy: -55.869 flat angles P-C4'-P energy: -41.572 tors. eta vs tors. theta energy: -53.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -496.069823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.069823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.069823 (E_RNA) where: Base-Base interactions energy: -292.021 where: short stacking energy: -147.733 Base-Backbone interact. energy: -2.051 local terms energy: -201.998178 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -60.093 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -290.264258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.264258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.264258 (E_RNA) where: Base-Base interactions energy: -117.476 where: short stacking energy: -75.158 Base-Backbone interact. energy: -0.044 local terms energy: -172.744374 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -60.152 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: 9.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1098.934317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.934317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.934317 (E_RNA) where: Base-Base interactions energy: -758.997 where: short stacking energy: -338.909 Base-Backbone interact. energy: -1.450 local terms energy: -338.487252 where: bonds (distance) C4'-P energy: -57.670 bonds (distance) P-C4' energy: -54.067 flat angles C4'-P-C4' energy: -70.952 flat angles P-C4'-P energy: -48.818 tors. eta vs tors. theta energy: -106.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1078.322984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.322984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.322984 (E_RNA) where: Base-Base interactions energy: -726.674 where: short stacking energy: -325.984 Base-Backbone interact. energy: -1.175 local terms energy: -350.473861 where: bonds (distance) C4'-P energy: -65.439 bonds (distance) P-C4' energy: -64.250 flat angles C4'-P-C4' energy: -70.560 flat angles P-C4'-P energy: -48.638 tors. eta vs tors. theta energy: -101.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1021.077394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.077394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.077394 (E_RNA) where: Base-Base interactions energy: -687.750 where: short stacking energy: -296.752 Base-Backbone interact. energy: -0.149 local terms energy: -333.178793 where: bonds (distance) C4'-P energy: -57.191 bonds (distance) P-C4' energy: -64.199 flat angles C4'-P-C4' energy: -64.036 flat angles P-C4'-P energy: -50.650 tors. eta vs tors. theta energy: -97.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -955.753748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.753748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.753748 (E_RNA) where: Base-Base interactions energy: -671.925 where: short stacking energy: -278.096 Base-Backbone interact. energy: 0.712 local terms energy: -284.540590 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -62.304 flat angles C4'-P-C4' energy: -56.753 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -86.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -967.972483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.972483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.972483 (E_RNA) where: Base-Base interactions energy: -655.432 where: short stacking energy: -286.553 Base-Backbone interact. energy: -1.157 local terms energy: -311.383407 where: bonds (distance) C4'-P energy: -59.154 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -62.817 flat angles P-C4'-P energy: -45.436 tors. eta vs tors. theta energy: -86.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -802.867760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.867760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.867760 (E_RNA) where: Base-Base interactions energy: -512.416 where: short stacking energy: -253.537 Base-Backbone interact. energy: -0.576 local terms energy: -289.876010 where: bonds (distance) C4'-P energy: -53.621 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -66.539 flat angles P-C4'-P energy: -40.077 tors. eta vs tors. theta energy: -76.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -706.864584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.864584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.864584 (E_RNA) where: Base-Base interactions energy: -443.938 where: short stacking energy: -213.874 Base-Backbone interact. energy: -0.520 local terms energy: -262.406593 where: bonds (distance) C4'-P energy: -58.476 bonds (distance) P-C4' energy: -63.288 flat angles C4'-P-C4' energy: -52.099 flat angles P-C4'-P energy: -41.776 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -660.295304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.295304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.295304 (E_RNA) where: Base-Base interactions energy: -435.745 where: short stacking energy: -211.641 Base-Backbone interact. energy: -1.319 local terms energy: -223.231407 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -465.000560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.000560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.000560 (E_RNA) where: Base-Base interactions energy: -244.748 where: short stacking energy: -132.167 Base-Backbone interact. energy: -0.711 local terms energy: -219.541541 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -49.359 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -40.281 tors. eta vs tors. theta energy: -23.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -276.837869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.837869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.837869 (E_RNA) where: Base-Base interactions energy: -112.629 where: short stacking energy: -91.355 Base-Backbone interact. energy: -1.776 local terms energy: -162.432842 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: 1.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1127.850013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.850013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.850013 (E_RNA) where: Base-Base interactions energy: -757.674 where: short stacking energy: -356.432 Base-Backbone interact. energy: -1.422 local terms energy: -368.753881 where: bonds (distance) C4'-P energy: -63.788 bonds (distance) P-C4' energy: -61.738 flat angles C4'-P-C4' energy: -76.356 flat angles P-C4'-P energy: -54.893 tors. eta vs tors. theta energy: -111.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1064.693701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.693701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.693701 (E_RNA) where: Base-Base interactions energy: -722.459 where: short stacking energy: -292.817 Base-Backbone interact. energy: -2.052 local terms energy: -340.183504 where: bonds (distance) C4'-P energy: -62.294 bonds (distance) P-C4' energy: -68.890 flat angles C4'-P-C4' energy: -69.197 flat angles P-C4'-P energy: -42.576 tors. eta vs tors. theta energy: -97.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1040.266102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.266102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.266102 (E_RNA) where: Base-Base interactions energy: -713.827 where: short stacking energy: -314.716 Base-Backbone interact. energy: 0.608 local terms energy: -327.046803 where: bonds (distance) C4'-P energy: -62.693 bonds (distance) P-C4' energy: -51.947 flat angles C4'-P-C4' energy: -66.865 flat angles P-C4'-P energy: -46.150 tors. eta vs tors. theta energy: -99.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -998.835333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.835333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.835333 (E_RNA) where: Base-Base interactions energy: -709.818 where: short stacking energy: -297.343 Base-Backbone interact. energy: 1.592 local terms energy: -290.608920 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -64.721 flat angles C4'-P-C4' energy: -65.930 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -80.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -928.980551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.980551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.980551 (E_RNA) where: Base-Base interactions energy: -623.513 where: short stacking energy: -278.924 Base-Backbone interact. energy: -0.415 local terms energy: -305.052095 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -73.681 flat angles C4'-P-C4' energy: -65.934 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -79.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -780.132487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.132487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.132487 (E_RNA) where: Base-Base interactions energy: -496.923 where: short stacking energy: -227.268 Base-Backbone interact. energy: -0.778 local terms energy: -282.431378 where: bonds (distance) C4'-P energy: -52.032 bonds (distance) P-C4' energy: -58.013 flat angles C4'-P-C4' energy: -64.121 flat angles P-C4'-P energy: -40.477 tors. eta vs tors. theta energy: -67.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -763.257863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.257863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.257863 (E_RNA) where: Base-Base interactions energy: -483.508 where: short stacking energy: -225.435 Base-Backbone interact. energy: -0.614 local terms energy: -279.135756 where: bonds (distance) C4'-P energy: -57.696 bonds (distance) P-C4' energy: -56.888 flat angles C4'-P-C4' energy: -57.478 flat angles P-C4'-P energy: -47.707 tors. eta vs tors. theta energy: -59.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -632.693261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.693261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.693261 (E_RNA) where: Base-Base interactions energy: -397.728 where: short stacking energy: -200.415 Base-Backbone interact. energy: 0.867 local terms energy: -235.831733 where: bonds (distance) C4'-P energy: -52.215 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -478.127699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.127699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.127699 (E_RNA) where: Base-Base interactions energy: -272.347 where: short stacking energy: -145.628 Base-Backbone interact. energy: -0.203 local terms energy: -205.577828 where: bonds (distance) C4'-P energy: -51.790 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -32.930 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -289.531014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.531014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.531014 (E_RNA) where: Base-Base interactions energy: -103.470 where: short stacking energy: -101.169 Base-Backbone interact. energy: -0.627 local terms energy: -185.434289 where: bonds (distance) C4'-P energy: -62.023 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -41.333 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -4.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1104.184003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.184003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.184003 (E_RNA) where: Base-Base interactions energy: -751.170 where: short stacking energy: -333.021 Base-Backbone interact. energy: -0.903 local terms energy: -352.111273 where: bonds (distance) C4'-P energy: -61.964 bonds (distance) P-C4' energy: -62.723 flat angles C4'-P-C4' energy: -74.345 flat angles P-C4'-P energy: -51.067 tors. eta vs tors. theta energy: -102.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1057.342999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.342999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.342999 (E_RNA) where: Base-Base interactions energy: -715.237 where: short stacking energy: -312.531 Base-Backbone interact. energy: -1.080 local terms energy: -341.026215 where: bonds (distance) C4'-P energy: -60.797 bonds (distance) P-C4' energy: -71.716 flat angles C4'-P-C4' energy: -70.403 flat angles P-C4'-P energy: -47.391 tors. eta vs tors. theta energy: -90.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1034.184866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.184866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.184866 (E_RNA) where: Base-Base interactions energy: -700.955 where: short stacking energy: -313.047 Base-Backbone interact. energy: -0.125 local terms energy: -333.104281 where: bonds (distance) C4'-P energy: -57.296 bonds (distance) P-C4' energy: -65.691 flat angles C4'-P-C4' energy: -68.867 flat angles P-C4'-P energy: -40.782 tors. eta vs tors. theta energy: -100.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -985.872719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.872719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.872719 (E_RNA) where: Base-Base interactions energy: -665.750 where: short stacking energy: -296.539 Base-Backbone interact. energy: -0.884 local terms energy: -319.238404 where: bonds (distance) C4'-P energy: -60.469 bonds (distance) P-C4' energy: -56.408 flat angles C4'-P-C4' energy: -66.707 flat angles P-C4'-P energy: -50.660 tors. eta vs tors. theta energy: -84.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -936.748173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.748173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.748173 (E_RNA) where: Base-Base interactions energy: -635.894 where: short stacking energy: -281.369 Base-Backbone interact. energy: -0.208 local terms energy: -300.646144 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -67.970 flat angles C4'-P-C4' energy: -64.374 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -81.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -788.312817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.312817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.312817 (E_RNA) where: Base-Base interactions energy: -524.040 where: short stacking energy: -243.112 Base-Backbone interact. energy: -1.382 local terms energy: -262.890900 where: bonds (distance) C4'-P energy: -54.126 bonds (distance) P-C4' energy: -56.422 flat angles C4'-P-C4' energy: -64.662 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -56.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -773.516424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.516424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.516424 (E_RNA) where: Base-Base interactions energy: -499.314 where: short stacking energy: -227.989 Base-Backbone interact. energy: -1.089 local terms energy: -273.113515 where: bonds (distance) C4'-P energy: -53.951 bonds (distance) P-C4' energy: -59.917 flat angles C4'-P-C4' energy: -67.467 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -61.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -559.283174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.283174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.283174 (E_RNA) where: Base-Base interactions energy: -342.746 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.408 local terms energy: -216.129281 where: bonds (distance) C4'-P energy: -54.848 bonds (distance) P-C4' energy: -67.665 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -30.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -453.132552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.132552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.132552 (E_RNA) where: Base-Base interactions energy: -248.130 where: short stacking energy: -128.603 Base-Backbone interact. energy: -1.077 local terms energy: -203.925952 where: bonds (distance) C4'-P energy: -57.411 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -264.398499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.398499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.398499 (E_RNA) where: Base-Base interactions energy: -91.253 where: short stacking energy: -68.730 Base-Backbone interact. energy: 0.199 local terms energy: -173.344693 where: bonds (distance) C4'-P energy: -56.977 bonds (distance) P-C4' energy: -55.461 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: 7.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1098.661798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.661798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.661798 (E_RNA) where: Base-Base interactions energy: -735.638 where: short stacking energy: -333.620 Base-Backbone interact. energy: -0.774 local terms energy: -362.250041 where: bonds (distance) C4'-P energy: -65.967 bonds (distance) P-C4' energy: -70.065 flat angles C4'-P-C4' energy: -69.327 flat angles P-C4'-P energy: -50.746 tors. eta vs tors. theta energy: -106.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1069.210383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.210383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.210383 (E_RNA) where: Base-Base interactions energy: -727.640 where: short stacking energy: -305.176 Base-Backbone interact. energy: -1.556 local terms energy: -340.014664 where: bonds (distance) C4'-P energy: -60.591 bonds (distance) P-C4' energy: -60.954 flat angles C4'-P-C4' energy: -70.819 flat angles P-C4'-P energy: -49.695 tors. eta vs tors. theta energy: -97.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1025.421691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.421691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.421691 (E_RNA) where: Base-Base interactions energy: -696.361 where: short stacking energy: -314.173 Base-Backbone interact. energy: 1.934 local terms energy: -330.994557 where: bonds (distance) C4'-P energy: -62.068 bonds (distance) P-C4' energy: -63.565 flat angles C4'-P-C4' energy: -74.865 flat angles P-C4'-P energy: -40.763 tors. eta vs tors. theta energy: -89.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -996.206646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.206646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.206646 (E_RNA) where: Base-Base interactions energy: -689.490 where: short stacking energy: -290.368 Base-Backbone interact. energy: -0.010 local terms energy: -306.707533 where: bonds (distance) C4'-P energy: -60.354 bonds (distance) P-C4' energy: -54.157 flat angles C4'-P-C4' energy: -60.488 flat angles P-C4'-P energy: -45.249 tors. eta vs tors. theta energy: -86.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -939.991771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.991771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.991771 (E_RNA) where: Base-Base interactions energy: -638.633 where: short stacking energy: -274.009 Base-Backbone interact. energy: -0.288 local terms energy: -301.071440 where: bonds (distance) C4'-P energy: -54.755 bonds (distance) P-C4' energy: -57.693 flat angles C4'-P-C4' energy: -66.115 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -85.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -801.198041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.198041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.198041 (E_RNA) where: Base-Base interactions energy: -511.549 where: short stacking energy: -246.336 Base-Backbone interact. energy: -0.311 local terms energy: -289.337559 where: bonds (distance) C4'-P energy: -58.430 bonds (distance) P-C4' energy: -58.948 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -46.403 tors. eta vs tors. theta energy: -69.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -739.329564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.329564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.329564 (E_RNA) where: Base-Base interactions energy: -457.767 where: short stacking energy: -203.415 Base-Backbone interact. energy: -2.021 local terms energy: -279.541128 where: bonds (distance) C4'-P energy: -64.257 bonds (distance) P-C4' energy: -56.205 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -62.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -653.629307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.629307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.629307 (E_RNA) where: Base-Base interactions energy: -409.291 where: short stacking energy: -177.125 Base-Backbone interact. energy: 2.533 local terms energy: -246.871397 where: bonds (distance) C4'-P energy: -54.920 bonds (distance) P-C4' energy: -63.183 flat angles C4'-P-C4' energy: -67.259 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -31.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -453.493809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.493809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.493809 (E_RNA) where: Base-Base interactions energy: -251.152 where: short stacking energy: -137.731 Base-Backbone interact. energy: -2.275 local terms energy: -200.067171 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -57.556 flat angles C4'-P-C4' energy: -58.734 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -15.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -289.795088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.795088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.795088 (E_RNA) where: Base-Base interactions energy: -119.722 where: short stacking energy: -91.245 Base-Backbone interact. energy: -1.164 local terms energy: -168.909958 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -57.569 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: 9.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1095.171496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.171496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.171496 (E_RNA) where: Base-Base interactions energy: -746.363 where: short stacking energy: -325.568 Base-Backbone interact. energy: -0.868 local terms energy: -347.940172 where: bonds (distance) C4'-P energy: -60.784 bonds (distance) P-C4' energy: -65.970 flat angles C4'-P-C4' energy: -78.050 flat angles P-C4'-P energy: -48.433 tors. eta vs tors. theta energy: -94.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1095.592651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.592651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.592651 (E_RNA) where: Base-Base interactions energy: -764.411 where: short stacking energy: -332.381 Base-Backbone interact. energy: -0.776 local terms energy: -330.406194 where: bonds (distance) C4'-P energy: -63.018 bonds (distance) P-C4' energy: -56.822 flat angles C4'-P-C4' energy: -72.656 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -101.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1039.705574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.705574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.705574 (E_RNA) where: Base-Base interactions energy: -704.789 where: short stacking energy: -302.635 Base-Backbone interact. energy: -0.906 local terms energy: -334.009968 where: bonds (distance) C4'-P energy: -67.021 bonds (distance) P-C4' energy: -61.790 flat angles C4'-P-C4' energy: -72.512 flat angles P-C4'-P energy: -43.480 tors. eta vs tors. theta energy: -89.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -998.113118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.113118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.113118 (E_RNA) where: Base-Base interactions energy: -677.012 where: short stacking energy: -300.038 Base-Backbone interact. energy: -1.319 local terms energy: -319.782320 where: bonds (distance) C4'-P energy: -63.366 bonds (distance) P-C4' energy: -56.083 flat angles C4'-P-C4' energy: -66.391 flat angles P-C4'-P energy: -47.180 tors. eta vs tors. theta energy: -86.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -932.700320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.700320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.700320 (E_RNA) where: Base-Base interactions energy: -636.190 where: short stacking energy: -278.785 Base-Backbone interact. energy: 4.187 local terms energy: -300.697880 where: bonds (distance) C4'-P energy: -50.455 bonds (distance) P-C4' energy: -59.320 flat angles C4'-P-C4' energy: -70.016 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -82.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -809.575570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.575570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.575570 (E_RNA) where: Base-Base interactions energy: -537.638 where: short stacking energy: -218.500 Base-Backbone interact. energy: -0.975 local terms energy: -270.962448 where: bonds (distance) C4'-P energy: -58.183 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -59.607 flat angles P-C4'-P energy: -40.718 tors. eta vs tors. theta energy: -63.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -679.640900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.640900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.640900 (E_RNA) where: Base-Base interactions energy: -442.035 where: short stacking energy: -212.739 Base-Backbone interact. energy: -1.202 local terms energy: -236.404053 where: bonds (distance) C4'-P energy: -49.200 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -59.372 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -735.169241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.169241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.169241 (E_RNA) where: Base-Base interactions energy: -488.164 where: short stacking energy: -218.190 Base-Backbone interact. energy: -2.085 local terms energy: -244.920440 where: bonds (distance) C4'-P energy: -53.752 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -58.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -459.768241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.768241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.768241 (E_RNA) where: Base-Base interactions energy: -253.472 where: short stacking energy: -133.016 Base-Backbone interact. energy: -2.017 local terms energy: -204.279579 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -65.116 flat angles C4'-P-C4' energy: -56.755 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -14.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -259.747737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.747737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.747737 (E_RNA) where: Base-Base interactions energy: -68.691 where: short stacking energy: -67.295 Base-Backbone interact. energy: 0.636 local terms energy: -191.693185 where: bonds (distance) C4'-P energy: -60.965 bonds (distance) P-C4' energy: -55.779 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: 6.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1099.624419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.624419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.624419 (E_RNA) where: Base-Base interactions energy: -744.114 where: short stacking energy: -313.419 Base-Backbone interact. energy: -2.991 local terms energy: -352.518841 where: bonds (distance) C4'-P energy: -62.943 bonds (distance) P-C4' energy: -72.449 flat angles C4'-P-C4' energy: -75.050 flat angles P-C4'-P energy: -52.627 tors. eta vs tors. theta energy: -89.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1090.718738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.718738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.718738 (E_RNA) where: Base-Base interactions energy: -732.301 where: short stacking energy: -329.669 Base-Backbone interact. energy: -0.735 local terms energy: -357.682479 where: bonds (distance) C4'-P energy: -66.792 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -78.666 flat angles P-C4'-P energy: -51.693 tors. eta vs tors. theta energy: -107.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1020.330203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.330203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.330203 (E_RNA) where: Base-Base interactions energy: -690.710 where: short stacking energy: -282.126 Base-Backbone interact. energy: 0.296 local terms energy: -329.916427 where: bonds (distance) C4'-P energy: -61.179 bonds (distance) P-C4' energy: -63.898 flat angles C4'-P-C4' energy: -65.244 flat angles P-C4'-P energy: -50.308 tors. eta vs tors. theta energy: -89.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -983.393870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.393870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.393870 (E_RNA) where: Base-Base interactions energy: -670.694 where: short stacking energy: -288.677 Base-Backbone interact. energy: 3.313 local terms energy: -316.012693 where: bonds (distance) C4'-P energy: -55.531 bonds (distance) P-C4' energy: -59.388 flat angles C4'-P-C4' energy: -76.159 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -80.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -913.170127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.170127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.170127 (E_RNA) where: Base-Base interactions energy: -622.026 where: short stacking energy: -264.632 Base-Backbone interact. energy: 0.078 local terms energy: -291.221828 where: bonds (distance) C4'-P energy: -56.835 bonds (distance) P-C4' energy: -59.039 flat angles C4'-P-C4' energy: -61.301 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -76.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -782.613750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.613750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.613750 (E_RNA) where: Base-Base interactions energy: -513.913 where: short stacking energy: -232.822 Base-Backbone interact. energy: -0.479 local terms energy: -268.221539 where: bonds (distance) C4'-P energy: -50.241 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -63.122 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -58.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -706.429232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.429232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.429232 (E_RNA) where: Base-Base interactions energy: -439.987 where: short stacking energy: -198.672 Base-Backbone interact. energy: -0.495 local terms energy: -265.947404 where: bonds (distance) C4'-P energy: -55.311 bonds (distance) P-C4' energy: -65.008 flat angles C4'-P-C4' energy: -60.983 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -674.469203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.469203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.469203 (E_RNA) where: Base-Base interactions energy: -431.728 where: short stacking energy: -204.957 Base-Backbone interact. energy: -1.704 local terms energy: -241.037372 where: bonds (distance) C4'-P energy: -56.654 bonds (distance) P-C4' energy: -60.640 flat angles C4'-P-C4' energy: -55.873 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -467.442466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.442466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.442466 (E_RNA) where: Base-Base interactions energy: -273.614 where: short stacking energy: -146.892 Base-Backbone interact. energy: -0.296 local terms energy: -193.532289 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -10.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -283.557295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.557295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.557295 (E_RNA) where: Base-Base interactions energy: -104.215 where: short stacking energy: -101.368 Base-Backbone interact. energy: 1.003 local terms energy: -180.344937 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -48.834 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -1.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1107.138306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.138306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.138306 (E_RNA) where: Base-Base interactions energy: -751.789 where: short stacking energy: -306.385 Base-Backbone interact. energy: -0.873 local terms energy: -354.476145 where: bonds (distance) C4'-P energy: -70.849 bonds (distance) P-C4' energy: -65.313 flat angles C4'-P-C4' energy: -70.088 flat angles P-C4'-P energy: -43.396 tors. eta vs tors. theta energy: -104.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1062.662409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.662409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.662409 (E_RNA) where: Base-Base interactions energy: -727.722 where: short stacking energy: -321.874 Base-Backbone interact. energy: 0.197 local terms energy: -335.137537 where: bonds (distance) C4'-P energy: -64.472 bonds (distance) P-C4' energy: -59.918 flat angles C4'-P-C4' energy: -67.267 flat angles P-C4'-P energy: -47.399 tors. eta vs tors. theta energy: -96.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1024.610254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.610254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.610254 (E_RNA) where: Base-Base interactions energy: -701.602 where: short stacking energy: -298.062 Base-Backbone interact. energy: -1.314 local terms energy: -321.694115 where: bonds (distance) C4'-P energy: -62.802 bonds (distance) P-C4' energy: -59.150 flat angles C4'-P-C4' energy: -65.193 flat angles P-C4'-P energy: -45.852 tors. eta vs tors. theta energy: -88.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -994.168303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.168303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.168303 (E_RNA) where: Base-Base interactions energy: -695.718 where: short stacking energy: -299.018 Base-Backbone interact. energy: -1.366 local terms energy: -297.084605 where: bonds (distance) C4'-P energy: -56.989 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -61.844 flat angles P-C4'-P energy: -42.586 tors. eta vs tors. theta energy: -88.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -899.986896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.986896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.986896 (E_RNA) where: Base-Base interactions energy: -620.080 where: short stacking energy: -254.264 Base-Backbone interact. energy: -0.879 local terms energy: -279.027952 where: bonds (distance) C4'-P energy: -55.536 bonds (distance) P-C4' energy: -55.371 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -74.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -764.408718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.408718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.408718 (E_RNA) where: Base-Base interactions energy: -483.019 where: short stacking energy: -223.253 Base-Backbone interact. energy: -0.038 local terms energy: -281.351895 where: bonds (distance) C4'-P energy: -72.789 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -63.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -738.307525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.307525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.307525 (E_RNA) where: Base-Base interactions energy: -483.886 where: short stacking energy: -217.092 Base-Backbone interact. energy: 0.832 local terms energy: -255.253531 where: bonds (distance) C4'-P energy: -52.026 bonds (distance) P-C4' energy: -57.550 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -57.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -684.503549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.503549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.503549 (E_RNA) where: Base-Base interactions energy: -428.330 where: short stacking energy: -194.161 Base-Backbone interact. energy: 3.255 local terms energy: -259.428764 where: bonds (distance) C4'-P energy: -57.756 bonds (distance) P-C4' energy: -57.872 flat angles C4'-P-C4' energy: -56.165 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -454.410750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.410750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.410750 (E_RNA) where: Base-Base interactions energy: -273.842 where: short stacking energy: -129.526 Base-Backbone interact. energy: 3.094 local terms energy: -183.662508 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -57.045 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -16.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -288.009870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.009870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.009870 (E_RNA) where: Base-Base interactions energy: -111.943 where: short stacking energy: -90.257 Base-Backbone interact. energy: -2.207 local terms energy: -173.859407 where: bonds (distance) C4'-P energy: -49.794 bonds (distance) P-C4' energy: -57.504 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: 0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1126.115401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.115401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.115401 (E_RNA) where: Base-Base interactions energy: -772.211 where: short stacking energy: -339.863 Base-Backbone interact. energy: -2.582 local terms energy: -351.322642 where: bonds (distance) C4'-P energy: -63.847 bonds (distance) P-C4' energy: -67.827 flat angles C4'-P-C4' energy: -63.811 flat angles P-C4'-P energy: -44.937 tors. eta vs tors. theta energy: -110.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1065.069489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.069489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.069489 (E_RNA) where: Base-Base interactions energy: -713.848 where: short stacking energy: -314.690 Base-Backbone interact. energy: -2.650 local terms energy: -348.570589 where: bonds (distance) C4'-P energy: -67.920 bonds (distance) P-C4' energy: -65.621 flat angles C4'-P-C4' energy: -71.221 flat angles P-C4'-P energy: -49.510 tors. eta vs tors. theta energy: -94.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1024.394785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.394785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.394785 (E_RNA) where: Base-Base interactions energy: -702.633 where: short stacking energy: -312.965 Base-Backbone interact. energy: -0.925 local terms energy: -320.836413 where: bonds (distance) C4'-P energy: -56.702 bonds (distance) P-C4' energy: -63.294 flat angles C4'-P-C4' energy: -68.231 flat angles P-C4'-P energy: -41.053 tors. eta vs tors. theta energy: -91.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -986.175218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.175218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.175218 (E_RNA) where: Base-Base interactions energy: -687.256 where: short stacking energy: -290.197 Base-Backbone interact. energy: 0.716 local terms energy: -299.635226 where: bonds (distance) C4'-P energy: -54.334 bonds (distance) P-C4' energy: -63.489 flat angles C4'-P-C4' energy: -64.361 flat angles P-C4'-P energy: -43.726 tors. eta vs tors. theta energy: -73.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -916.519362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.519362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.519362 (E_RNA) where: Base-Base interactions energy: -616.268 where: short stacking energy: -284.761 Base-Backbone interact. energy: 0.306 local terms energy: -300.557037 where: bonds (distance) C4'-P energy: -58.632 bonds (distance) P-C4' energy: -53.425 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -48.396 tors. eta vs tors. theta energy: -79.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -765.914579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.914579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.914579 (E_RNA) where: Base-Base interactions energy: -490.004 where: short stacking energy: -216.694 Base-Backbone interact. energy: 0.126 local terms energy: -276.036893 where: bonds (distance) C4'-P energy: -62.574 bonds (distance) P-C4' energy: -57.616 flat angles C4'-P-C4' energy: -55.920 flat angles P-C4'-P energy: -40.706 tors. eta vs tors. theta energy: -59.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -734.034223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.034223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.034223 (E_RNA) where: Base-Base interactions energy: -472.732 where: short stacking energy: -232.030 Base-Backbone interact. energy: 2.699 local terms energy: -264.000941 where: bonds (distance) C4'-P energy: -55.638 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -62.571 flat angles P-C4'-P energy: -42.517 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -674.750613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.750613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.750613 (E_RNA) where: Base-Base interactions energy: -418.645 where: short stacking energy: -200.140 Base-Backbone interact. energy: -2.194 local terms energy: -253.911866 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -55.322 flat angles P-C4'-P energy: -47.417 tors. eta vs tors. theta energy: -55.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -451.305675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.305675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.305675 (E_RNA) where: Base-Base interactions energy: -261.437 where: short stacking energy: -114.480 Base-Backbone interact. energy: 0.549 local terms energy: -190.417334 where: bonds (distance) C4'-P energy: -54.038 bonds (distance) P-C4' energy: -53.839 flat angles C4'-P-C4' energy: -59.548 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -250.202106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.202106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.202106 (E_RNA) where: Base-Base interactions energy: -83.978 where: short stacking energy: -75.037 Base-Backbone interact. energy: 2.932 local terms energy: -169.156411 where: bonds (distance) C4'-P energy: -60.562 bonds (distance) P-C4' energy: -54.378 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: 15.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1141.262072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.262072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.262072 (E_RNA) where: Base-Base interactions energy: -774.340 where: short stacking energy: -349.789 Base-Backbone interact. energy: -1.015 local terms energy: -365.907106 where: bonds (distance) C4'-P energy: -62.492 bonds (distance) P-C4' energy: -69.885 flat angles C4'-P-C4' energy: -72.774 flat angles P-C4'-P energy: -50.218 tors. eta vs tors. theta energy: -110.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1059.787886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.787886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.787886 (E_RNA) where: Base-Base interactions energy: -731.728 where: short stacking energy: -335.088 Base-Backbone interact. energy: -1.665 local terms energy: -326.395195 where: bonds (distance) C4'-P energy: -59.284 bonds (distance) P-C4' energy: -56.763 flat angles C4'-P-C4' energy: -67.121 flat angles P-C4'-P energy: -50.189 tors. eta vs tors. theta energy: -93.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1050.143798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.143798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.143798 (E_RNA) where: Base-Base interactions energy: -727.158 where: short stacking energy: -318.317 Base-Backbone interact. energy: 4.001 local terms energy: -326.986397 where: bonds (distance) C4'-P energy: -57.718 bonds (distance) P-C4' energy: -60.969 flat angles C4'-P-C4' energy: -68.400 flat angles P-C4'-P energy: -47.935 tors. eta vs tors. theta energy: -91.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1003.144651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.144651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.144651 (E_RNA) where: Base-Base interactions energy: -697.157 where: short stacking energy: -289.376 Base-Backbone interact. energy: -0.610 local terms energy: -305.377945 where: bonds (distance) C4'-P energy: -64.815 bonds (distance) P-C4' energy: -57.422 flat angles C4'-P-C4' energy: -63.624 flat angles P-C4'-P energy: -40.496 tors. eta vs tors. theta energy: -79.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -885.277890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.277890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.277890 (E_RNA) where: Base-Base interactions energy: -601.703 where: short stacking energy: -288.321 Base-Backbone interact. energy: -0.287 local terms energy: -283.288427 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -58.006 flat angles C4'-P-C4' energy: -69.305 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -78.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -757.696222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.696222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.696222 (E_RNA) where: Base-Base interactions energy: -494.281 where: short stacking energy: -215.905 Base-Backbone interact. energy: -2.067 local terms energy: -261.348977 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -58.638 flat angles P-C4'-P energy: -49.936 tors. eta vs tors. theta energy: -56.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -725.491960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.491960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.491960 (E_RNA) where: Base-Base interactions energy: -462.358 where: short stacking energy: -224.504 Base-Backbone interact. energy: 1.187 local terms energy: -264.321825 where: bonds (distance) C4'-P energy: -52.638 bonds (distance) P-C4' energy: -61.069 flat angles C4'-P-C4' energy: -57.696 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -59.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -636.974397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.974397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.974397 (E_RNA) where: Base-Base interactions energy: -395.416 where: short stacking energy: -185.668 Base-Backbone interact. energy: 0.555 local terms energy: -242.113318 where: bonds (distance) C4'-P energy: -61.345 bonds (distance) P-C4' energy: -55.579 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -436.858071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.858071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.858071 (E_RNA) where: Base-Base interactions energy: -248.669 where: short stacking energy: -143.139 Base-Backbone interact. energy: -1.391 local terms energy: -186.798607 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -60.577 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -10.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -267.629620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.629620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.629620 (E_RNA) where: Base-Base interactions energy: -112.908 where: short stacking energy: -76.289 Base-Backbone interact. energy: 1.994 local terms energy: -156.715915 where: bonds (distance) C4'-P energy: -54.233 bonds (distance) P-C4' energy: -59.372 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: 10.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1116.479939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.479939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.479939 (E_RNA) where: Base-Base interactions energy: -753.329 where: short stacking energy: -348.665 Base-Backbone interact. energy: -0.547 local terms energy: -362.603893 where: bonds (distance) C4'-P energy: -61.078 bonds (distance) P-C4' energy: -70.248 flat angles C4'-P-C4' energy: -75.766 flat angles P-C4'-P energy: -45.788 tors. eta vs tors. theta energy: -109.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1056.842529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.842529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.842529 (E_RNA) where: Base-Base interactions energy: -714.248 where: short stacking energy: -301.859 Base-Backbone interact. energy: 1.119 local terms energy: -343.713472 where: bonds (distance) C4'-P energy: -62.970 bonds (distance) P-C4' energy: -68.367 flat angles C4'-P-C4' energy: -73.870 flat angles P-C4'-P energy: -54.322 tors. eta vs tors. theta energy: -84.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1020.663738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.663738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.663738 (E_RNA) where: Base-Base interactions energy: -675.246 where: short stacking energy: -295.355 Base-Backbone interact. energy: -1.740 local terms energy: -343.678152 where: bonds (distance) C4'-P energy: -63.573 bonds (distance) P-C4' energy: -66.765 flat angles C4'-P-C4' energy: -72.888 flat angles P-C4'-P energy: -55.540 tors. eta vs tors. theta energy: -84.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -986.708502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.708502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.708502 (E_RNA) where: Base-Base interactions energy: -659.096 where: short stacking energy: -271.483 Base-Backbone interact. energy: -3.124 local terms energy: -324.488037 where: bonds (distance) C4'-P energy: -57.638 bonds (distance) P-C4' energy: -69.022 flat angles C4'-P-C4' energy: -68.154 flat angles P-C4'-P energy: -45.645 tors. eta vs tors. theta energy: -84.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -908.522286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.522286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.522286 (E_RNA) where: Base-Base interactions energy: -589.775 where: short stacking energy: -278.115 Base-Backbone interact. energy: -0.450 local terms energy: -318.297429 where: bonds (distance) C4'-P energy: -63.200 bonds (distance) P-C4' energy: -65.047 flat angles C4'-P-C4' energy: -60.916 flat angles P-C4'-P energy: -46.761 tors. eta vs tors. theta energy: -82.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -717.819640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.819640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.819640 (E_RNA) where: Base-Base interactions energy: -451.498 where: short stacking energy: -187.275 Base-Backbone interact. energy: 1.287 local terms energy: -267.608012 where: bonds (distance) C4'-P energy: -65.025 bonds (distance) P-C4' energy: -55.800 flat angles C4'-P-C4' energy: -63.853 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -788.433268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.433268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.433268 (E_RNA) where: Base-Base interactions energy: -513.517 where: short stacking energy: -256.345 Base-Backbone interact. energy: -0.430 local terms energy: -274.486080 where: bonds (distance) C4'-P energy: -51.642 bonds (distance) P-C4' energy: -52.534 flat angles C4'-P-C4' energy: -58.930 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -72.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -595.131739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.131739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.131739 (E_RNA) where: Base-Base interactions energy: -368.965 where: short stacking energy: -174.574 Base-Backbone interact. energy: -0.833 local terms energy: -225.333664 where: bonds (distance) C4'-P energy: -60.815 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -442.350922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.350922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.350922 (E_RNA) where: Base-Base interactions energy: -245.769 where: short stacking energy: -126.865 Base-Backbone interact. energy: -1.041 local terms energy: -195.541204 where: bonds (distance) C4'-P energy: -53.431 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -50.380 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -23.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -268.701673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.701673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.701673 (E_RNA) where: Base-Base interactions energy: -81.415 where: short stacking energy: -74.766 Base-Backbone interact. energy: -1.628 local terms energy: -185.657957 where: bonds (distance) C4'-P energy: -68.027 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -2.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1131.390857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.390857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.390857 (E_RNA) where: Base-Base interactions energy: -770.007 where: short stacking energy: -344.950 Base-Backbone interact. energy: -1.303 local terms energy: -360.080679 where: bonds (distance) C4'-P energy: -63.046 bonds (distance) P-C4' energy: -72.365 flat angles C4'-P-C4' energy: -71.400 flat angles P-C4'-P energy: -46.298 tors. eta vs tors. theta energy: -106.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1055.565282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.565282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.565282 (E_RNA) where: Base-Base interactions energy: -717.415 where: short stacking energy: -303.998 Base-Backbone interact. energy: 2.475 local terms energy: -340.625508 where: bonds (distance) C4'-P energy: -61.595 bonds (distance) P-C4' energy: -71.081 flat angles C4'-P-C4' energy: -74.242 flat angles P-C4'-P energy: -43.803 tors. eta vs tors. theta energy: -89.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1020.113066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.113066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.113066 (E_RNA) where: Base-Base interactions energy: -700.256 where: short stacking energy: -304.927 Base-Backbone interact. energy: -1.294 local terms energy: -318.562648 where: bonds (distance) C4'-P energy: -64.410 bonds (distance) P-C4' energy: -61.670 flat angles C4'-P-C4' energy: -66.957 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -85.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -992.134489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.134489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.134489 (E_RNA) where: Base-Base interactions energy: -678.626 where: short stacking energy: -296.886 Base-Backbone interact. energy: -3.218 local terms energy: -310.290825 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -61.561 flat angles C4'-P-C4' energy: -57.824 flat angles P-C4'-P energy: -44.231 tors. eta vs tors. theta energy: -90.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -910.487604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.487604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.487604 (E_RNA) where: Base-Base interactions energy: -631.463 where: short stacking energy: -268.717 Base-Backbone interact. energy: -0.114 local terms energy: -278.910659 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -57.792 flat angles P-C4'-P energy: -47.843 tors. eta vs tors. theta energy: -77.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -743.258660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.258660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.258660 (E_RNA) where: Base-Base interactions energy: -481.363 where: short stacking energy: -222.719 Base-Backbone interact. energy: 0.861 local terms energy: -262.756611 where: bonds (distance) C4'-P energy: -62.582 bonds (distance) P-C4' energy: -49.330 flat angles C4'-P-C4' energy: -54.284 flat angles P-C4'-P energy: -41.932 tors. eta vs tors. theta energy: -54.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -788.523676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.523676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.523676 (E_RNA) where: Base-Base interactions energy: -519.376 where: short stacking energy: -225.513 Base-Backbone interact. energy: -0.111 local terms energy: -269.036925 where: bonds (distance) C4'-P energy: -52.572 bonds (distance) P-C4' energy: -59.345 flat angles C4'-P-C4' energy: -57.780 flat angles P-C4'-P energy: -42.647 tors. eta vs tors. theta energy: -56.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -587.442718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.442718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.442718 (E_RNA) where: Base-Base interactions energy: -368.849 where: short stacking energy: -165.493 Base-Backbone interact. energy: 0.786 local terms energy: -219.379542 where: bonds (distance) C4'-P energy: -50.007 bonds (distance) P-C4' energy: -63.198 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -479.513726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.513726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.513726 (E_RNA) where: Base-Base interactions energy: -258.737 where: short stacking energy: -145.289 Base-Backbone interact. energy: -0.416 local terms energy: -220.361032 where: bonds (distance) C4'-P energy: -48.802 bonds (distance) P-C4' energy: -59.026 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -285.816507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.816507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.816507 (E_RNA) where: Base-Base interactions energy: -112.028 where: short stacking energy: -100.546 Base-Backbone interact. energy: -1.704 local terms energy: -172.085150 where: bonds (distance) C4'-P energy: -64.244 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -3.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1127.407730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.407730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.407730 (E_RNA) where: Base-Base interactions energy: -782.971 where: short stacking energy: -355.737 Base-Backbone interact. energy: -0.096 local terms energy: -344.340498 where: bonds (distance) C4'-P energy: -58.444 bonds (distance) P-C4' energy: -65.821 flat angles C4'-P-C4' energy: -70.055 flat angles P-C4'-P energy: -42.611 tors. eta vs tors. theta energy: -107.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1066.907689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.907689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.907689 (E_RNA) where: Base-Base interactions energy: -726.159 where: short stacking energy: -319.938 Base-Backbone interact. energy: -1.621 local terms energy: -339.127187 where: bonds (distance) C4'-P energy: -64.070 bonds (distance) P-C4' energy: -57.220 flat angles C4'-P-C4' energy: -71.477 flat angles P-C4'-P energy: -47.521 tors. eta vs tors. theta energy: -98.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1019.327463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.327463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.327463 (E_RNA) where: Base-Base interactions energy: -696.098 where: short stacking energy: -302.186 Base-Backbone interact. energy: -2.431 local terms energy: -320.798506 where: bonds (distance) C4'-P energy: -57.003 bonds (distance) P-C4' energy: -63.680 flat angles C4'-P-C4' energy: -71.503 flat angles P-C4'-P energy: -42.990 tors. eta vs tors. theta energy: -85.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1036.875165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.875165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.875165 (E_RNA) where: Base-Base interactions energy: -698.374 where: short stacking energy: -321.267 Base-Backbone interact. energy: -3.432 local terms energy: -335.068659 where: bonds (distance) C4'-P energy: -60.001 bonds (distance) P-C4' energy: -65.503 flat angles C4'-P-C4' energy: -65.214 flat angles P-C4'-P energy: -44.183 tors. eta vs tors. theta energy: -100.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -908.988033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.988033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.988033 (E_RNA) where: Base-Base interactions energy: -632.409 where: short stacking energy: -295.079 Base-Backbone interact. energy: 5.506 local terms energy: -282.084576 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -66.602 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -85.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -808.226700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.226700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.226700 (E_RNA) where: Base-Base interactions energy: -545.050 where: short stacking energy: -233.537 Base-Backbone interact. energy: -0.938 local terms energy: -262.238231 where: bonds (distance) C4'-P energy: -50.848 bonds (distance) P-C4' energy: -64.215 flat angles C4'-P-C4' energy: -52.612 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -67.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -702.009088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.009088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.009088 (E_RNA) where: Base-Base interactions energy: -438.336 where: short stacking energy: -211.105 Base-Backbone interact. energy: 2.055 local terms energy: -265.728696 where: bonds (distance) C4'-P energy: -53.468 bonds (distance) P-C4' energy: -56.195 flat angles C4'-P-C4' energy: -64.106 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -56.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -614.287038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.287038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.287038 (E_RNA) where: Base-Base interactions energy: -384.734 where: short stacking energy: -182.967 Base-Backbone interact. energy: 5.258 local terms energy: -234.811102 where: bonds (distance) C4'-P energy: -55.462 bonds (distance) P-C4' energy: -56.733 flat angles C4'-P-C4' energy: -55.990 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -462.264263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.264263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.264263 (E_RNA) where: Base-Base interactions energy: -245.960 where: short stacking energy: -141.811 Base-Backbone interact. energy: -0.833 local terms energy: -215.471668 where: bonds (distance) C4'-P energy: -51.866 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -28.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -288.059333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.059333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.059333 (E_RNA) where: Base-Base interactions energy: -87.924 where: short stacking energy: -79.685 Base-Backbone interact. energy: -1.463 local terms energy: -198.673212 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -60.842 flat angles C4'-P-C4' energy: -56.204 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -4.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1127.598212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.598212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.598212 (E_RNA) where: Base-Base interactions energy: -755.974 where: short stacking energy: -337.586 Base-Backbone interact. energy: -0.733 local terms energy: -370.891727 where: bonds (distance) C4'-P energy: -70.762 bonds (distance) P-C4' energy: -67.633 flat angles C4'-P-C4' energy: -69.531 flat angles P-C4'-P energy: -53.453 tors. eta vs tors. theta energy: -109.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1050.900972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.900972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.900972 (E_RNA) where: Base-Base interactions energy: -704.059 where: short stacking energy: -301.813 Base-Backbone interact. energy: -1.813 local terms energy: -345.029306 where: bonds (distance) C4'-P energy: -72.820 bonds (distance) P-C4' energy: -67.749 flat angles C4'-P-C4' energy: -74.196 flat angles P-C4'-P energy: -40.688 tors. eta vs tors. theta energy: -89.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1004.999083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.999083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.999083 (E_RNA) where: Base-Base interactions energy: -684.934 where: short stacking energy: -304.969 Base-Backbone interact. energy: 0.344 local terms energy: -320.409387 where: bonds (distance) C4'-P energy: -64.443 bonds (distance) P-C4' energy: -55.850 flat angles C4'-P-C4' energy: -66.643 flat angles P-C4'-P energy: -48.563 tors. eta vs tors. theta energy: -84.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -990.838932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.838932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.838932 (E_RNA) where: Base-Base interactions energy: -670.376 where: short stacking energy: -276.941 Base-Backbone interact. energy: -1.941 local terms energy: -318.521983 where: bonds (distance) C4'-P energy: -62.932 bonds (distance) P-C4' energy: -68.032 flat angles C4'-P-C4' energy: -63.798 flat angles P-C4'-P energy: -44.290 tors. eta vs tors. theta energy: -79.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -922.893251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.893251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.893251 (E_RNA) where: Base-Base interactions energy: -627.310 where: short stacking energy: -285.379 Base-Backbone interact. energy: -1.560 local terms energy: -294.023189 where: bonds (distance) C4'-P energy: -56.699 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -57.445 flat angles P-C4'-P energy: -43.045 tors. eta vs tors. theta energy: -85.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -855.873934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.873934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.873934 (E_RNA) where: Base-Base interactions energy: -561.396 where: short stacking energy: -247.334 Base-Backbone interact. energy: -0.471 local terms energy: -294.006750 where: bonds (distance) C4'-P energy: -62.086 bonds (distance) P-C4' energy: -57.540 flat angles C4'-P-C4' energy: -61.563 flat angles P-C4'-P energy: -43.599 tors. eta vs tors. theta energy: -69.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -742.047842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.047842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.047842 (E_RNA) where: Base-Base interactions energy: -468.169 where: short stacking energy: -236.119 Base-Backbone interact. energy: 1.771 local terms energy: -275.650255 where: bonds (distance) C4'-P energy: -55.242 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -64.341 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -60.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -624.154412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.154412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.154412 (E_RNA) where: Base-Base interactions energy: -378.089 where: short stacking energy: -176.607 Base-Backbone interact. energy: 3.960 local terms energy: -250.025626 where: bonds (distance) C4'-P energy: -57.842 bonds (distance) P-C4' energy: -56.881 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -440.390627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.390627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.390627 (E_RNA) where: Base-Base interactions energy: -222.770 where: short stacking energy: -119.438 Base-Backbone interact. energy: -1.159 local terms energy: -216.462493 where: bonds (distance) C4'-P energy: -66.884 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -9.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -267.843395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.843395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.843395 (E_RNA) where: Base-Base interactions energy: -88.613 where: short stacking energy: -81.205 Base-Backbone interact. energy: 3.329 local terms energy: -182.559261 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -60.712 flat angles C4'-P-C4' energy: -64.022 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: 13.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1141.820950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.820950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.820950 (E_RNA) where: Base-Base interactions energy: -781.291 where: short stacking energy: -358.703 Base-Backbone interact. energy: -2.454 local terms energy: -358.075391 where: bonds (distance) C4'-P energy: -69.932 bonds (distance) P-C4' energy: -57.145 flat angles C4'-P-C4' energy: -64.608 flat angles P-C4'-P energy: -51.792 tors. eta vs tors. theta energy: -114.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1041.811920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.811920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.811920 (E_RNA) where: Base-Base interactions energy: -723.135 where: short stacking energy: -299.858 Base-Backbone interact. energy: 3.386 local terms energy: -322.062770 where: bonds (distance) C4'-P energy: -54.373 bonds (distance) P-C4' energy: -59.288 flat angles C4'-P-C4' energy: -71.637 flat angles P-C4'-P energy: -45.664 tors. eta vs tors. theta energy: -91.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1018.726099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.726099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.726099 (E_RNA) where: Base-Base interactions energy: -701.980 where: short stacking energy: -322.174 Base-Backbone interact. energy: -0.846 local terms energy: -315.899902 where: bonds (distance) C4'-P energy: -45.642 bonds (distance) P-C4' energy: -58.878 flat angles C4'-P-C4' energy: -72.106 flat angles P-C4'-P energy: -42.890 tors. eta vs tors. theta energy: -96.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1000.286254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.286254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.286254 (E_RNA) where: Base-Base interactions energy: -671.839 where: short stacking energy: -280.957 Base-Backbone interact. energy: 0.674 local terms energy: -329.121072 where: bonds (distance) C4'-P energy: -57.312 bonds (distance) P-C4' energy: -72.070 flat angles C4'-P-C4' energy: -73.395 flat angles P-C4'-P energy: -44.641 tors. eta vs tors. theta energy: -81.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -934.584576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.584576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.584576 (E_RNA) where: Base-Base interactions energy: -621.856 where: short stacking energy: -280.775 Base-Backbone interact. energy: -1.049 local terms energy: -311.680048 where: bonds (distance) C4'-P energy: -54.068 bonds (distance) P-C4' energy: -56.869 flat angles C4'-P-C4' energy: -71.869 flat angles P-C4'-P energy: -45.381 tors. eta vs tors. theta energy: -83.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -854.568309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.568309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.568309 (E_RNA) where: Base-Base interactions energy: -571.243 where: short stacking energy: -253.263 Base-Backbone interact. energy: -1.718 local terms energy: -281.606906 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -58.236 flat angles C4'-P-C4' energy: -64.993 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -77.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -733.999084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.999084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.999084 (E_RNA) where: Base-Base interactions energy: -461.953 where: short stacking energy: -224.174 Base-Backbone interact. energy: -0.805 local terms energy: -271.240469 where: bonds (distance) C4'-P energy: -50.716 bonds (distance) P-C4' energy: -56.162 flat angles C4'-P-C4' energy: -64.274 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -65.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -600.687289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.687289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.687289 (E_RNA) where: Base-Base interactions energy: -371.601 where: short stacking energy: -168.675 Base-Backbone interact. energy: 1.346 local terms energy: -230.432457 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -57.449 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -441.054875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.054875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.054875 (E_RNA) where: Base-Base interactions energy: -251.536 where: short stacking energy: -143.095 Base-Backbone interact. energy: -0.575 local terms energy: -188.943635 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -51.690 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -16.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -268.076474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.076474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.076474 (E_RNA) where: Base-Base interactions energy: -86.266 where: short stacking energy: -70.646 Base-Backbone interact. energy: 4.231 local terms energy: -186.041572 where: bonds (distance) C4'-P energy: -51.450 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -2.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1139.328507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.328507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.328507 (E_RNA) where: Base-Base interactions energy: -760.833 where: short stacking energy: -343.385 Base-Backbone interact. energy: -0.612 local terms energy: -377.883683 where: bonds (distance) C4'-P energy: -63.544 bonds (distance) P-C4' energy: -70.591 flat angles C4'-P-C4' energy: -76.713 flat angles P-C4'-P energy: -49.719 tors. eta vs tors. theta energy: -117.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1055.897863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.897863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.897863 (E_RNA) where: Base-Base interactions energy: -718.315 where: short stacking energy: -315.560 Base-Backbone interact. energy: -0.012 local terms energy: -337.570880 where: bonds (distance) C4'-P energy: -65.514 bonds (distance) P-C4' energy: -67.944 flat angles C4'-P-C4' energy: -68.437 flat angles P-C4'-P energy: -44.300 tors. eta vs tors. theta energy: -91.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1012.315792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.315792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.315792 (E_RNA) where: Base-Base interactions energy: -683.831 where: short stacking energy: -285.122 Base-Backbone interact. energy: -0.612 local terms energy: -327.872764 where: bonds (distance) C4'-P energy: -63.083 bonds (distance) P-C4' energy: -63.832 flat angles C4'-P-C4' energy: -68.500 flat angles P-C4'-P energy: -46.586 tors. eta vs tors. theta energy: -85.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -999.215513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.215513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.215513 (E_RNA) where: Base-Base interactions energy: -672.155 where: short stacking energy: -312.553 Base-Backbone interact. energy: -1.276 local terms energy: -325.783925 where: bonds (distance) C4'-P energy: -56.190 bonds (distance) P-C4' energy: -61.289 flat angles C4'-P-C4' energy: -70.880 flat angles P-C4'-P energy: -44.017 tors. eta vs tors. theta energy: -93.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -930.845694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.845694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.845694 (E_RNA) where: Base-Base interactions energy: -629.003 where: short stacking energy: -293.911 Base-Backbone interact. energy: -0.561 local terms energy: -301.281792 where: bonds (distance) C4'-P energy: -55.724 bonds (distance) P-C4' energy: -60.132 flat angles C4'-P-C4' energy: -59.215 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -87.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -840.511933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.511933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.511933 (E_RNA) where: Base-Base interactions energy: -556.365 where: short stacking energy: -235.534 Base-Backbone interact. energy: -0.525 local terms energy: -283.621811 where: bonds (distance) C4'-P energy: -57.184 bonds (distance) P-C4' energy: -58.077 flat angles C4'-P-C4' energy: -64.332 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -68.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -640.258990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.258990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.258990 (E_RNA) where: Base-Base interactions energy: -402.877 where: short stacking energy: -187.184 Base-Backbone interact. energy: 1.723 local terms energy: -239.104662 where: bonds (distance) C4'-P energy: -55.150 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -667.774464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.774464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.774464 (E_RNA) where: Base-Base interactions energy: -414.273 where: short stacking energy: -190.997 Base-Backbone interact. energy: -0.706 local terms energy: -252.795502 where: bonds (distance) C4'-P energy: -65.019 bonds (distance) P-C4' energy: -51.432 flat angles C4'-P-C4' energy: -59.828 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -423.873219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.873219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.873219 (E_RNA) where: Base-Base interactions energy: -218.340 where: short stacking energy: -131.344 Base-Backbone interact. energy: -1.760 local terms energy: -203.773353 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -53.940 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -37.429 tors. eta vs tors. theta energy: -21.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -256.950378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.950378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.950378 (E_RNA) where: Base-Base interactions energy: -94.230 where: short stacking energy: -71.985 Base-Backbone interact. energy: 0.112 local terms energy: -162.832371 where: bonds (distance) C4'-P energy: -63.494 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: 9.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1133.938221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.938221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.938221 (E_RNA) where: Base-Base interactions energy: -763.154 where: short stacking energy: -341.621 Base-Backbone interact. energy: -1.402 local terms energy: -369.382578 where: bonds (distance) C4'-P energy: -62.924 bonds (distance) P-C4' energy: -73.686 flat angles C4'-P-C4' energy: -72.021 flat angles P-C4'-P energy: -46.377 tors. eta vs tors. theta energy: -114.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1065.088271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.088271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.088271 (E_RNA) where: Base-Base interactions energy: -735.376 where: short stacking energy: -333.930 Base-Backbone interact. energy: -1.391 local terms energy: -328.321400 where: bonds (distance) C4'-P energy: -57.286 bonds (distance) P-C4' energy: -59.576 flat angles C4'-P-C4' energy: -71.273 flat angles P-C4'-P energy: -45.605 tors. eta vs tors. theta energy: -94.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1006.456895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.456895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.456895 (E_RNA) where: Base-Base interactions energy: -700.916 where: short stacking energy: -291.254 Base-Backbone interact. energy: -2.284 local terms energy: -303.257153 where: bonds (distance) C4'-P energy: -60.687 bonds (distance) P-C4' energy: -58.241 flat angles C4'-P-C4' energy: -62.324 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -86.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -999.695874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.695874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.695874 (E_RNA) where: Base-Base interactions energy: -679.307 where: short stacking energy: -308.248 Base-Backbone interact. energy: -1.315 local terms energy: -319.073919 where: bonds (distance) C4'-P energy: -53.361 bonds (distance) P-C4' energy: -56.527 flat angles C4'-P-C4' energy: -73.133 flat angles P-C4'-P energy: -41.503 tors. eta vs tors. theta energy: -94.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -916.455128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.455128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.455128 (E_RNA) where: Base-Base interactions energy: -625.878 where: short stacking energy: -271.435 Base-Backbone interact. energy: 1.255 local terms energy: -291.831644 where: bonds (distance) C4'-P energy: -56.260 bonds (distance) P-C4' energy: -67.823 flat angles C4'-P-C4' energy: -59.711 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -74.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -818.813229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.813229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.813229 (E_RNA) where: Base-Base interactions energy: -532.636 where: short stacking energy: -225.270 Base-Backbone interact. energy: -1.463 local terms energy: -284.714419 where: bonds (distance) C4'-P energy: -67.285 bonds (distance) P-C4' energy: -61.462 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -38.139 tors. eta vs tors. theta energy: -59.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -637.993628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.993628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.993628 (E_RNA) where: Base-Base interactions energy: -391.269 where: short stacking energy: -208.386 Base-Backbone interact. energy: -1.678 local terms energy: -245.046391 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -58.399 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -678.766727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.766727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.766727 (E_RNA) where: Base-Base interactions energy: -431.201 where: short stacking energy: -197.532 Base-Backbone interact. energy: -3.289 local terms energy: -244.276758 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -56.909 flat angles C4'-P-C4' energy: -60.328 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -466.617214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.617214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.617214 (E_RNA) where: Base-Base interactions energy: -271.858 where: short stacking energy: -114.532 Base-Backbone interact. energy: 0.314 local terms energy: -195.072836 where: bonds (distance) C4'-P energy: -57.562 bonds (distance) P-C4' energy: -54.108 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -17.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -285.339488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.339488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.339488 (E_RNA) where: Base-Base interactions energy: -106.937 where: short stacking energy: -98.475 Base-Backbone interact. energy: 0.659 local terms energy: -179.061759 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -57.691 flat angles C4'-P-C4' energy: -51.936 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -2.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1117.066315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.066315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.066315 (E_RNA) where: Base-Base interactions energy: -759.371 where: short stacking energy: -344.166 Base-Backbone interact. energy: -0.859 local terms energy: -356.836291 where: bonds (distance) C4'-P energy: -62.438 bonds (distance) P-C4' energy: -68.503 flat angles C4'-P-C4' energy: -73.556 flat angles P-C4'-P energy: -40.013 tors. eta vs tors. theta energy: -112.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1036.051543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.051543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.051543 (E_RNA) where: Base-Base interactions energy: -701.423 where: short stacking energy: -313.507 Base-Backbone interact. energy: 0.257 local terms energy: -334.885884 where: bonds (distance) C4'-P energy: -55.853 bonds (distance) P-C4' energy: -61.446 flat angles C4'-P-C4' energy: -74.443 flat angles P-C4'-P energy: -51.237 tors. eta vs tors. theta energy: -91.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1033.743626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.743626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.743626 (E_RNA) where: Base-Base interactions energy: -721.057 where: short stacking energy: -312.655 Base-Backbone interact. energy: 5.433 local terms energy: -318.120160 where: bonds (distance) C4'-P energy: -55.910 bonds (distance) P-C4' energy: -71.105 flat angles C4'-P-C4' energy: -55.501 flat angles P-C4'-P energy: -42.911 tors. eta vs tors. theta energy: -92.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1009.063688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.063688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.063688 (E_RNA) where: Base-Base interactions energy: -694.397 where: short stacking energy: -281.526 Base-Backbone interact. energy: -0.062 local terms energy: -314.604179 where: bonds (distance) C4'-P energy: -61.549 bonds (distance) P-C4' energy: -56.062 flat angles C4'-P-C4' energy: -68.075 flat angles P-C4'-P energy: -51.234 tors. eta vs tors. theta energy: -77.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -896.504017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.504017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.504017 (E_RNA) where: Base-Base interactions energy: -604.200 where: short stacking energy: -253.109 Base-Backbone interact. energy: -1.290 local terms energy: -291.014090 where: bonds (distance) C4'-P energy: -56.113 bonds (distance) P-C4' energy: -52.428 flat angles C4'-P-C4' energy: -65.114 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -80.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -800.916284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.916284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.916284 (E_RNA) where: Base-Base interactions energy: -525.817 where: short stacking energy: -232.710 Base-Backbone interact. energy: 0.916 local terms energy: -276.015306 where: bonds (distance) C4'-P energy: -52.256 bonds (distance) P-C4' energy: -54.793 flat angles C4'-P-C4' energy: -58.290 flat angles P-C4'-P energy: -47.658 tors. eta vs tors. theta energy: -63.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -712.803571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.803571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.803571 (E_RNA) where: Base-Base interactions energy: -448.874 where: short stacking energy: -205.225 Base-Backbone interact. energy: 0.626 local terms energy: -264.555558 where: bonds (distance) C4'-P energy: -59.538 bonds (distance) P-C4' energy: -57.507 flat angles C4'-P-C4' energy: -60.324 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -660.528925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.528925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.528925 (E_RNA) where: Base-Base interactions energy: -404.211 where: short stacking energy: -204.088 Base-Backbone interact. energy: 1.828 local terms energy: -258.146277 where: bonds (distance) C4'-P energy: -49.718 bonds (distance) P-C4' energy: -67.355 flat angles C4'-P-C4' energy: -54.415 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -53.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -458.036146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.036146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.036146 (E_RNA) where: Base-Base interactions energy: -234.677 where: short stacking energy: -130.062 Base-Backbone interact. energy: -1.277 local terms energy: -222.081762 where: bonds (distance) C4'-P energy: -48.904 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -42.565 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -280.595420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.595420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.595420 (E_RNA) where: Base-Base interactions energy: -117.387 where: short stacking energy: -94.537 Base-Backbone interact. energy: -0.407 local terms energy: -162.801478 where: bonds (distance) C4'-P energy: -51.909 bonds (distance) P-C4' energy: -58.667 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: 8.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1130.633057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.633057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.633057 (E_RNA) where: Base-Base interactions energy: -769.347 where: short stacking energy: -361.081 Base-Backbone interact. energy: -1.670 local terms energy: -359.616128 where: bonds (distance) C4'-P energy: -62.384 bonds (distance) P-C4' energy: -67.966 flat angles C4'-P-C4' energy: -73.887 flat angles P-C4'-P energy: -40.970 tors. eta vs tors. theta energy: -114.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1042.175055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.175055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.175055 (E_RNA) where: Base-Base interactions energy: -697.198 where: short stacking energy: -309.171 Base-Backbone interact. energy: -2.250 local terms energy: -342.727182 where: bonds (distance) C4'-P energy: -60.944 bonds (distance) P-C4' energy: -72.492 flat angles C4'-P-C4' energy: -71.415 flat angles P-C4'-P energy: -44.307 tors. eta vs tors. theta energy: -93.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1031.532119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.532119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.532119 (E_RNA) where: Base-Base interactions energy: -721.023 where: short stacking energy: -307.261 Base-Backbone interact. energy: -1.332 local terms energy: -309.177105 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -58.584 flat angles C4'-P-C4' energy: -68.871 flat angles P-C4'-P energy: -42.100 tors. eta vs tors. theta energy: -90.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1018.456308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.456308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.456308 (E_RNA) where: Base-Base interactions energy: -693.797 where: short stacking energy: -308.259 Base-Backbone interact. energy: -1.240 local terms energy: -323.419342 where: bonds (distance) C4'-P energy: -60.352 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -70.513 flat angles P-C4'-P energy: -45.786 tors. eta vs tors. theta energy: -91.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -928.539149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.539149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.539149 (E_RNA) where: Base-Base interactions energy: -615.908 where: short stacking energy: -290.746 Base-Backbone interact. energy: -1.584 local terms energy: -311.046997 where: bonds (distance) C4'-P energy: -64.377 bonds (distance) P-C4' energy: -59.347 flat angles C4'-P-C4' energy: -70.119 flat angles P-C4'-P energy: -39.560 tors. eta vs tors. theta energy: -77.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -775.203592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.203592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.203592 (E_RNA) where: Base-Base interactions energy: -512.119 where: short stacking energy: -225.717 Base-Backbone interact. energy: -1.421 local terms energy: -261.662962 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -61.295 flat angles C4'-P-C4' energy: -66.214 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -54.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -718.151495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.151495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.151495 (E_RNA) where: Base-Base interactions energy: -446.584 where: short stacking energy: -219.848 Base-Backbone interact. energy: -1.937 local terms energy: -269.630510 where: bonds (distance) C4'-P energy: -54.217 bonds (distance) P-C4' energy: -60.178 flat angles C4'-P-C4' energy: -56.629 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -62.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -635.499315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.499315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.499315 (E_RNA) where: Base-Base interactions energy: -399.750 where: short stacking energy: -192.094 Base-Backbone interact. energy: 0.097 local terms energy: -235.845688 where: bonds (distance) C4'-P energy: -54.985 bonds (distance) P-C4' energy: -59.354 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -438.587185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.587185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.587185 (E_RNA) where: Base-Base interactions energy: -237.558 where: short stacking energy: -122.592 Base-Backbone interact. energy: -0.175 local terms energy: -200.853638 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -54.791 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -35.258 tors. eta vs tors. theta energy: -11.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -271.954809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.954809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.954809 (E_RNA) where: Base-Base interactions energy: -105.954 where: short stacking energy: -81.182 Base-Backbone interact. energy: 3.527 local terms energy: -169.527799 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -54.579 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: 2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1134.772261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.772261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.772261 (E_RNA) where: Base-Base interactions energy: -775.738 where: short stacking energy: -349.887 Base-Backbone interact. energy: -1.173 local terms energy: -357.861421 where: bonds (distance) C4'-P energy: -63.698 bonds (distance) P-C4' energy: -61.665 flat angles C4'-P-C4' energy: -76.083 flat angles P-C4'-P energy: -46.643 tors. eta vs tors. theta energy: -109.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1041.990458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.990458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.990458 (E_RNA) where: Base-Base interactions energy: -710.207 where: short stacking energy: -300.532 Base-Backbone interact. energy: -0.572 local terms energy: -331.211305 where: bonds (distance) C4'-P energy: -67.526 bonds (distance) P-C4' energy: -61.813 flat angles C4'-P-C4' energy: -72.476 flat angles P-C4'-P energy: -42.692 tors. eta vs tors. theta energy: -86.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -999.094535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.094535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.094535 (E_RNA) where: Base-Base interactions energy: -678.765 where: short stacking energy: -293.808 Base-Backbone interact. energy: -1.269 local terms energy: -319.060082 where: bonds (distance) C4'-P energy: -66.973 bonds (distance) P-C4' energy: -59.070 flat angles C4'-P-C4' energy: -63.161 flat angles P-C4'-P energy: -46.280 tors. eta vs tors. theta energy: -83.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1021.930744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.930744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.930744 (E_RNA) where: Base-Base interactions energy: -701.106 where: short stacking energy: -299.683 Base-Backbone interact. energy: -1.365 local terms energy: -319.459952 where: bonds (distance) C4'-P energy: -61.359 bonds (distance) P-C4' energy: -64.994 flat angles C4'-P-C4' energy: -63.902 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -90.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -908.165079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.165079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.165079 (E_RNA) where: Base-Base interactions energy: -622.548 where: short stacking energy: -274.607 Base-Backbone interact. energy: 1.742 local terms energy: -287.359314 where: bonds (distance) C4'-P energy: -54.015 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -59.484 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -88.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -769.605486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.605486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.605486 (E_RNA) where: Base-Base interactions energy: -487.137 where: short stacking energy: -222.249 Base-Backbone interact. energy: -0.639 local terms energy: -281.828762 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -63.247 flat angles C4'-P-C4' energy: -65.958 flat angles P-C4'-P energy: -41.287 tors. eta vs tors. theta energy: -56.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -642.402322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.402322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.402322 (E_RNA) where: Base-Base interactions energy: -396.088 where: short stacking energy: -208.801 Base-Backbone interact. energy: -1.401 local terms energy: -244.913885 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -61.173 flat angles P-C4'-P energy: -44.526 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -691.742305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.742305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.742305 (E_RNA) where: Base-Base interactions energy: -447.487 where: short stacking energy: -190.122 Base-Backbone interact. energy: 0.686 local terms energy: -244.941262 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -58.822 flat angles P-C4'-P energy: -46.150 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -475.343004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.343004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.343004 (E_RNA) where: Base-Base interactions energy: -253.214 where: short stacking energy: -122.806 Base-Backbone interact. energy: -1.699 local terms energy: -220.430273 where: bonds (distance) C4'-P energy: -62.848 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -263.599740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.599740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.599740 (E_RNA) where: Base-Base interactions energy: -102.706 where: short stacking energy: -91.824 Base-Backbone interact. energy: -0.059 local terms energy: -160.834952 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: 1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1119.861470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.861470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.861470 (E_RNA) where: Base-Base interactions energy: -768.600 where: short stacking energy: -337.636 Base-Backbone interact. energy: -1.216 local terms energy: -350.045753 where: bonds (distance) C4'-P energy: -62.128 bonds (distance) P-C4' energy: -56.883 flat angles C4'-P-C4' energy: -77.177 flat angles P-C4'-P energy: -48.097 tors. eta vs tors. theta energy: -105.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1050.676641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.676641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.676641 (E_RNA) where: Base-Base interactions energy: -722.585 where: short stacking energy: -314.321 Base-Backbone interact. energy: 1.087 local terms energy: -329.178183 where: bonds (distance) C4'-P energy: -52.029 bonds (distance) P-C4' energy: -68.568 flat angles C4'-P-C4' energy: -73.802 flat angles P-C4'-P energy: -42.069 tors. eta vs tors. theta energy: -92.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1021.279469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.279469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.279469 (E_RNA) where: Base-Base interactions energy: -683.990 where: short stacking energy: -299.777 Base-Backbone interact. energy: -0.656 local terms energy: -336.633472 where: bonds (distance) C4'-P energy: -55.929 bonds (distance) P-C4' energy: -67.388 flat angles C4'-P-C4' energy: -72.976 flat angles P-C4'-P energy: -49.184 tors. eta vs tors. theta energy: -91.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -999.679645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.679645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.679645 (E_RNA) where: Base-Base interactions energy: -688.003 where: short stacking energy: -286.411 Base-Backbone interact. energy: -1.117 local terms energy: -310.559780 where: bonds (distance) C4'-P energy: -69.035 bonds (distance) P-C4' energy: -56.967 flat angles C4'-P-C4' energy: -66.111 flat angles P-C4'-P energy: -41.218 tors. eta vs tors. theta energy: -77.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -910.561494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.561494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.561494 (E_RNA) where: Base-Base interactions energy: -616.074 where: short stacking energy: -262.199 Base-Backbone interact. energy: 0.823 local terms energy: -295.310831 where: bonds (distance) C4'-P energy: -55.150 bonds (distance) P-C4' energy: -59.687 flat angles C4'-P-C4' energy: -58.720 flat angles P-C4'-P energy: -47.377 tors. eta vs tors. theta energy: -74.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -698.437667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.437667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.437667 (E_RNA) where: Base-Base interactions energy: -423.776 where: short stacking energy: -209.874 Base-Backbone interact. energy: -1.203 local terms energy: -273.458060 where: bonds (distance) C4'-P energy: -59.372 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -66.439 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -55.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -698.172001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.172001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.172001 (E_RNA) where: Base-Base interactions energy: -424.375 where: short stacking energy: -195.751 Base-Backbone interact. energy: -0.875 local terms energy: -272.921877 where: bonds (distance) C4'-P energy: -59.956 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -54.769 flat angles P-C4'-P energy: -46.606 tors. eta vs tors. theta energy: -60.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -696.973508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.973508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.973508 (E_RNA) where: Base-Base interactions energy: -437.249 where: short stacking energy: -211.038 Base-Backbone interact. energy: -1.241 local terms energy: -258.483788 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -66.024 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -45.291 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -459.807590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.807590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.807590 (E_RNA) where: Base-Base interactions energy: -248.415 where: short stacking energy: -131.757 Base-Backbone interact. energy: 3.432 local terms energy: -214.824101 where: bonds (distance) C4'-P energy: -59.902 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -59.198 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -12.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -258.642802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.642802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.642802 (E_RNA) where: Base-Base interactions energy: -90.811 where: short stacking energy: -55.947 Base-Backbone interact. energy: -1.431 local terms energy: -166.401296 where: bonds (distance) C4'-P energy: -58.815 bonds (distance) P-C4' energy: -56.812 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: 20.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1116.622201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.622201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.622201 (E_RNA) where: Base-Base interactions energy: -767.605 where: short stacking energy: -349.321 Base-Backbone interact. energy: -0.355 local terms energy: -348.662594 where: bonds (distance) C4'-P energy: -63.883 bonds (distance) P-C4' energy: -54.958 flat angles C4'-P-C4' energy: -71.121 flat angles P-C4'-P energy: -54.286 tors. eta vs tors. theta energy: -104.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1063.829941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.829941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.829941 (E_RNA) where: Base-Base interactions energy: -716.498 where: short stacking energy: -331.967 Base-Backbone interact. energy: -0.267 local terms energy: -347.064357 where: bonds (distance) C4'-P energy: -58.213 bonds (distance) P-C4' energy: -67.188 flat angles C4'-P-C4' energy: -74.398 flat angles P-C4'-P energy: -47.473 tors. eta vs tors. theta energy: -99.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1023.718602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.718602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.718602 (E_RNA) where: Base-Base interactions energy: -691.808 where: short stacking energy: -306.213 Base-Backbone interact. energy: -1.649 local terms energy: -330.261710 where: bonds (distance) C4'-P energy: -65.204 bonds (distance) P-C4' energy: -59.650 flat angles C4'-P-C4' energy: -71.578 flat angles P-C4'-P energy: -48.359 tors. eta vs tors. theta energy: -85.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -985.738957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.738957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.738957 (E_RNA) where: Base-Base interactions energy: -694.088 where: short stacking energy: -275.106 Base-Backbone interact. energy: -1.169 local terms energy: -290.482113 where: bonds (distance) C4'-P energy: -50.788 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -64.365 flat angles P-C4'-P energy: -44.941 tors. eta vs tors. theta energy: -80.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -929.735716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.735716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.735716 (E_RNA) where: Base-Base interactions energy: -632.816 where: short stacking energy: -274.493 Base-Backbone interact. energy: -1.085 local terms energy: -295.834943 where: bonds (distance) C4'-P energy: -56.593 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -65.559 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -81.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -698.891107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.891107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.891107 (E_RNA) where: Base-Base interactions energy: -440.985 where: short stacking energy: -225.278 Base-Backbone interact. energy: 3.514 local terms energy: -261.420864 where: bonds (distance) C4'-P energy: -58.982 bonds (distance) P-C4' energy: -61.928 flat angles C4'-P-C4' energy: -62.584 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -712.961551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.961551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.961551 (E_RNA) where: Base-Base interactions energy: -443.429 where: short stacking energy: -207.898 Base-Backbone interact. energy: -1.019 local terms energy: -268.513692 where: bonds (distance) C4'-P energy: -52.258 bonds (distance) P-C4' energy: -58.550 flat angles C4'-P-C4' energy: -60.761 flat angles P-C4'-P energy: -44.620 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -655.849847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.849847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.849847 (E_RNA) where: Base-Base interactions energy: -428.965 where: short stacking energy: -174.619 Base-Backbone interact. energy: -1.441 local terms energy: -225.443046 where: bonds (distance) C4'-P energy: -54.689 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -56.147 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -440.332654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.332654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.332654 (E_RNA) where: Base-Base interactions energy: -247.012 where: short stacking energy: -128.726 Base-Backbone interact. energy: -1.783 local terms energy: -191.537694 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -61.927 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -14.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -254.271741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.271741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.271741 (E_RNA) where: Base-Base interactions energy: -65.605 where: short stacking energy: -55.108 Base-Backbone interact. energy: 4.648 local terms energy: -193.314752 where: bonds (distance) C4'-P energy: -54.909 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -62.034 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: 8.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1117.631023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.631023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.631023 (E_RNA) where: Base-Base interactions energy: -753.153 where: short stacking energy: -350.271 Base-Backbone interact. energy: 0.795 local terms energy: -365.272905 where: bonds (distance) C4'-P energy: -68.596 bonds (distance) P-C4' energy: -65.228 flat angles C4'-P-C4' energy: -71.671 flat angles P-C4'-P energy: -50.748 tors. eta vs tors. theta energy: -109.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1053.871892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.871892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.871892 (E_RNA) where: Base-Base interactions energy: -723.443 where: short stacking energy: -317.253 Base-Backbone interact. energy: -2.436 local terms energy: -327.993103 where: bonds (distance) C4'-P energy: -56.257 bonds (distance) P-C4' energy: -66.050 flat angles C4'-P-C4' energy: -66.400 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -99.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -996.264371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.264371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.264371 (E_RNA) where: Base-Base interactions energy: -671.115 where: short stacking energy: -296.921 Base-Backbone interact. energy: -0.182 local terms energy: -324.967468 where: bonds (distance) C4'-P energy: -64.289 bonds (distance) P-C4' energy: -62.780 flat angles C4'-P-C4' energy: -73.018 flat angles P-C4'-P energy: -39.330 tors. eta vs tors. theta energy: -85.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -988.952607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.952607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.952607 (E_RNA) where: Base-Base interactions energy: -692.603 where: short stacking energy: -281.900 Base-Backbone interact. energy: -0.247 local terms energy: -296.102951 where: bonds (distance) C4'-P energy: -53.904 bonds (distance) P-C4' energy: -61.982 flat angles C4'-P-C4' energy: -63.003 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -85.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -958.751428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.751428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.751428 (E_RNA) where: Base-Base interactions energy: -647.822 where: short stacking energy: -275.625 Base-Backbone interact. energy: -0.948 local terms energy: -309.982362 where: bonds (distance) C4'-P energy: -63.156 bonds (distance) P-C4' energy: -58.041 flat angles C4'-P-C4' energy: -65.732 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -88.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -730.574860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.574860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.574860 (E_RNA) where: Base-Base interactions energy: -453.663 where: short stacking energy: -221.625 Base-Backbone interact. energy: -1.614 local terms energy: -275.298443 where: bonds (distance) C4'-P energy: -61.104 bonds (distance) P-C4' energy: -68.822 flat angles C4'-P-C4' energy: -61.616 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -747.562034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.562034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.562034 (E_RNA) where: Base-Base interactions energy: -476.045 where: short stacking energy: -221.932 Base-Backbone interact. energy: -0.618 local terms energy: -270.899062 where: bonds (distance) C4'-P energy: -59.823 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -63.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -649.009899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.009899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.009899 (E_RNA) where: Base-Base interactions energy: -419.524 where: short stacking energy: -196.077 Base-Backbone interact. energy: 0.726 local terms energy: -230.211671 where: bonds (distance) C4'-P energy: -53.531 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -65.640 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -453.215841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.215841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.215841 (E_RNA) where: Base-Base interactions energy: -245.241 where: short stacking energy: -136.999 Base-Backbone interact. energy: -0.994 local terms energy: -206.981100 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -62.892 flat angles C4'-P-C4' energy: -50.040 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -17.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -272.469448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.469448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.469448 (E_RNA) where: Base-Base interactions energy: -90.673 where: short stacking energy: -71.971 Base-Backbone interact. energy: 1.490 local terms energy: -183.285972 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -56.194 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -5.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1115.127081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.127081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.127081 (E_RNA) where: Base-Base interactions energy: -753.108 where: short stacking energy: -338.460 Base-Backbone interact. energy: -0.991 local terms energy: -361.028119 where: bonds (distance) C4'-P energy: -64.274 bonds (distance) P-C4' energy: -65.539 flat angles C4'-P-C4' energy: -73.894 flat angles P-C4'-P energy: -47.082 tors. eta vs tors. theta energy: -110.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1062.743898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.743898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.743898 (E_RNA) where: Base-Base interactions energy: -726.141 where: short stacking energy: -325.602 Base-Backbone interact. energy: -2.391 local terms energy: -334.212263 where: bonds (distance) C4'-P energy: -58.479 bonds (distance) P-C4' energy: -57.299 flat angles C4'-P-C4' energy: -73.032 flat angles P-C4'-P energy: -50.710 tors. eta vs tors. theta energy: -94.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1008.885395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.885395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.885395 (E_RNA) where: Base-Base interactions energy: -691.538 where: short stacking energy: -300.078 Base-Backbone interact. energy: -1.343 local terms energy: -316.003999 where: bonds (distance) C4'-P energy: -58.482 bonds (distance) P-C4' energy: -64.818 flat angles C4'-P-C4' energy: -63.704 flat angles P-C4'-P energy: -43.987 tors. eta vs tors. theta energy: -85.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -988.706860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.706860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.706860 (E_RNA) where: Base-Base interactions energy: -686.752 where: short stacking energy: -304.968 Base-Backbone interact. energy: -0.603 local terms energy: -301.351639 where: bonds (distance) C4'-P energy: -55.411 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -65.161 flat angles P-C4'-P energy: -43.386 tors. eta vs tors. theta energy: -85.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -930.234845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.234845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.234845 (E_RNA) where: Base-Base interactions energy: -624.207 where: short stacking energy: -258.792 Base-Backbone interact. energy: -1.382 local terms energy: -304.644954 where: bonds (distance) C4'-P energy: -60.145 bonds (distance) P-C4' energy: -64.107 flat angles C4'-P-C4' energy: -69.072 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -72.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -739.827434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.827434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.827434 (E_RNA) where: Base-Base interactions energy: -462.644 where: short stacking energy: -229.450 Base-Backbone interact. energy: -0.032 local terms energy: -277.151651 where: bonds (distance) C4'-P energy: -67.411 bonds (distance) P-C4' energy: -60.936 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -60.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -770.507399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.507399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.507399 (E_RNA) where: Base-Base interactions energy: -505.109 where: short stacking energy: -225.876 Base-Backbone interact. energy: 1.249 local terms energy: -266.647334 where: bonds (distance) C4'-P energy: -60.656 bonds (distance) P-C4' energy: -53.970 flat angles C4'-P-C4' energy: -60.684 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -57.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -617.985520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.985520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.985520 (E_RNA) where: Base-Base interactions energy: -383.527 where: short stacking energy: -196.230 Base-Backbone interact. energy: -0.836 local terms energy: -233.622927 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -57.531 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -436.029235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.029235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.029235 (E_RNA) where: Base-Base interactions energy: -232.919 where: short stacking energy: -133.450 Base-Backbone interact. energy: 0.412 local terms energy: -203.522766 where: bonds (distance) C4'-P energy: -54.939 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -53.646 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -264.965832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.965832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.965832 (E_RNA) where: Base-Base interactions energy: -92.620 where: short stacking energy: -72.056 Base-Backbone interact. energy: -0.210 local terms energy: -172.136149 where: bonds (distance) C4'-P energy: -56.873 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: 3.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1111.766951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.766951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.766951 (E_RNA) where: Base-Base interactions energy: -761.127 where: short stacking energy: -338.916 Base-Backbone interact. energy: 0.740 local terms energy: -351.379712 where: bonds (distance) C4'-P energy: -64.804 bonds (distance) P-C4' energy: -65.124 flat angles C4'-P-C4' energy: -66.015 flat angles P-C4'-P energy: -49.623 tors. eta vs tors. theta energy: -105.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1059.151703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.151703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.151703 (E_RNA) where: Base-Base interactions energy: -723.014 where: short stacking energy: -301.512 Base-Backbone interact. energy: -0.516 local terms energy: -335.621332 where: bonds (distance) C4'-P energy: -63.311 bonds (distance) P-C4' energy: -59.023 flat angles C4'-P-C4' energy: -74.365 flat angles P-C4'-P energy: -44.937 tors. eta vs tors. theta energy: -93.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1032.154028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.154028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.154028 (E_RNA) where: Base-Base interactions energy: -692.057 where: short stacking energy: -294.449 Base-Backbone interact. energy: -0.906 local terms energy: -339.190922 where: bonds (distance) C4'-P energy: -63.333 bonds (distance) P-C4' energy: -65.405 flat angles C4'-P-C4' energy: -68.716 flat angles P-C4'-P energy: -50.142 tors. eta vs tors. theta energy: -91.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -987.518749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.518749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.518749 (E_RNA) where: Base-Base interactions energy: -680.628 where: short stacking energy: -296.924 Base-Backbone interact. energy: 0.189 local terms energy: -307.080406 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -50.922 flat angles C4'-P-C4' energy: -65.525 flat angles P-C4'-P energy: -49.273 tors. eta vs tors. theta energy: -91.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -916.965240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.965240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.965240 (E_RNA) where: Base-Base interactions energy: -633.183 where: short stacking energy: -282.547 Base-Backbone interact. energy: -2.169 local terms energy: -281.613485 where: bonds (distance) C4'-P energy: -53.129 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -57.040 flat angles P-C4'-P energy: -40.901 tors. eta vs tors. theta energy: -77.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -789.984583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.984583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.984583 (E_RNA) where: Base-Base interactions energy: -510.694 where: short stacking energy: -237.352 Base-Backbone interact. energy: -0.746 local terms energy: -278.544499 where: bonds (distance) C4'-P energy: -59.587 bonds (distance) P-C4' energy: -69.666 flat angles C4'-P-C4' energy: -64.352 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -58.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -716.001098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.001098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.001098 (E_RNA) where: Base-Base interactions energy: -464.658 where: short stacking energy: -220.266 Base-Backbone interact. energy: -0.898 local terms energy: -250.445713 where: bonds (distance) C4'-P energy: -57.291 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -61.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -694.962302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.962302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.962302 (E_RNA) where: Base-Base interactions energy: -438.278 where: short stacking energy: -191.429 Base-Backbone interact. energy: -0.837 local terms energy: -255.847727 where: bonds (distance) C4'-P energy: -60.135 bonds (distance) P-C4' energy: -51.612 flat angles C4'-P-C4' energy: -64.961 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -409.123134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.123134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.123134 (E_RNA) where: Base-Base interactions energy: -212.442 where: short stacking energy: -115.001 Base-Backbone interact. energy: -0.372 local terms energy: -196.309351 where: bonds (distance) C4'-P energy: -60.172 bonds (distance) P-C4' energy: -54.352 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -250.961085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.961085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.961085 (E_RNA) where: Base-Base interactions energy: -96.365 where: short stacking energy: -70.734 Base-Backbone interact. energy: -2.529 local terms energy: -152.067076 where: bonds (distance) C4'-P energy: -56.710 bonds (distance) P-C4' energy: -55.822 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: 13.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1130.948955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.948955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.948955 (E_RNA) where: Base-Base interactions energy: -768.778 where: short stacking energy: -352.757 Base-Backbone interact. energy: -0.359 local terms energy: -361.812304 where: bonds (distance) C4'-P energy: -62.337 bonds (distance) P-C4' energy: -59.373 flat angles C4'-P-C4' energy: -76.622 flat angles P-C4'-P energy: -49.947 tors. eta vs tors. theta energy: -113.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1054.626259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.626259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.626259 (E_RNA) where: Base-Base interactions energy: -725.829 where: short stacking energy: -309.436 Base-Backbone interact. energy: 0.597 local terms energy: -329.393732 where: bonds (distance) C4'-P energy: -48.643 bonds (distance) P-C4' energy: -67.281 flat angles C4'-P-C4' energy: -66.863 flat angles P-C4'-P energy: -54.991 tors. eta vs tors. theta energy: -91.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1037.884577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.884577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.884577 (E_RNA) where: Base-Base interactions energy: -719.972 where: short stacking energy: -305.707 Base-Backbone interact. energy: -0.139 local terms energy: -317.773487 where: bonds (distance) C4'-P energy: -64.755 bonds (distance) P-C4' energy: -66.693 flat angles C4'-P-C4' energy: -62.869 flat angles P-C4'-P energy: -43.218 tors. eta vs tors. theta energy: -80.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -989.066929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.066929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.066929 (E_RNA) where: Base-Base interactions energy: -683.471 where: short stacking energy: -309.393 Base-Backbone interact. energy: -0.875 local terms energy: -304.721183 where: bonds (distance) C4'-P energy: -57.870 bonds (distance) P-C4' energy: -55.452 flat angles C4'-P-C4' energy: -64.678 flat angles P-C4'-P energy: -40.966 tors. eta vs tors. theta energy: -85.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -974.788354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.788354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.788354 (E_RNA) where: Base-Base interactions energy: -652.377 where: short stacking energy: -292.214 Base-Backbone interact. energy: -0.675 local terms energy: -321.736433 where: bonds (distance) C4'-P energy: -67.472 bonds (distance) P-C4' energy: -54.226 flat angles C4'-P-C4' energy: -70.645 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -88.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -742.748072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.748072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.748072 (E_RNA) where: Base-Base interactions energy: -477.379 where: short stacking energy: -214.658 Base-Backbone interact. energy: 1.211 local terms energy: -266.579710 where: bonds (distance) C4'-P energy: -57.353 bonds (distance) P-C4' energy: -61.347 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -60.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -701.134805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.134805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.134805 (E_RNA) where: Base-Base interactions energy: -456.019 where: short stacking energy: -216.013 Base-Backbone interact. energy: -2.070 local terms energy: -243.045692 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -57.353 flat angles C4'-P-C4' energy: -57.389 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -52.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -654.724512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.724512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.724512 (E_RNA) where: Base-Base interactions energy: -430.183 where: short stacking energy: -197.713 Base-Backbone interact. energy: -0.243 local terms energy: -224.298476 where: bonds (distance) C4'-P energy: -44.261 bonds (distance) P-C4' energy: -62.000 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -432.720778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.720778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.720778 (E_RNA) where: Base-Base interactions energy: -243.768 where: short stacking energy: -131.516 Base-Backbone interact. energy: 1.118 local terms energy: -190.070814 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -52.628 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -10.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -259.936825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.936825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.936825 (E_RNA) where: Base-Base interactions energy: -86.009 where: short stacking energy: -74.944 Base-Backbone interact. energy: 1.603 local terms energy: -175.531024 where: bonds (distance) C4'-P energy: -60.659 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: 11.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1122.847890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.847890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.847890 (E_RNA) where: Base-Base interactions energy: -755.480 where: short stacking energy: -341.897 Base-Backbone interact. energy: 0.076 local terms energy: -367.444178 where: bonds (distance) C4'-P energy: -67.129 bonds (distance) P-C4' energy: -71.585 flat angles C4'-P-C4' energy: -79.300 flat angles P-C4'-P energy: -43.667 tors. eta vs tors. theta energy: -105.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1055.674120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.674120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.674120 (E_RNA) where: Base-Base interactions energy: -721.277 where: short stacking energy: -290.440 Base-Backbone interact. energy: -0.552 local terms energy: -333.845202 where: bonds (distance) C4'-P energy: -59.635 bonds (distance) P-C4' energy: -71.714 flat angles C4'-P-C4' energy: -64.742 flat angles P-C4'-P energy: -47.616 tors. eta vs tors. theta energy: -90.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1022.012474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.012474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.012474 (E_RNA) where: Base-Base interactions energy: -693.072 where: short stacking energy: -284.514 Base-Backbone interact. energy: -1.564 local terms energy: -327.377133 where: bonds (distance) C4'-P energy: -53.359 bonds (distance) P-C4' energy: -65.962 flat angles C4'-P-C4' energy: -72.286 flat angles P-C4'-P energy: -47.123 tors. eta vs tors. theta energy: -88.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -995.502520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.502520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.502520 (E_RNA) where: Base-Base interactions energy: -678.675 where: short stacking energy: -299.124 Base-Backbone interact. energy: -2.440 local terms energy: -314.388050 where: bonds (distance) C4'-P energy: -64.921 bonds (distance) P-C4' energy: -57.063 flat angles C4'-P-C4' energy: -65.524 flat angles P-C4'-P energy: -42.732 tors. eta vs tors. theta energy: -84.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -947.612392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.612392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.612392 (E_RNA) where: Base-Base interactions energy: -658.634 where: short stacking energy: -279.045 Base-Backbone interact. energy: -3.493 local terms energy: -285.485803 where: bonds (distance) C4'-P energy: -52.660 bonds (distance) P-C4' energy: -58.638 flat angles C4'-P-C4' energy: -63.772 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -71.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -762.351848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.351848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.351848 (E_RNA) where: Base-Base interactions energy: -484.046 where: short stacking energy: -206.784 Base-Backbone interact. energy: 0.277 local terms energy: -278.582454 where: bonds (distance) C4'-P energy: -64.701 bonds (distance) P-C4' energy: -59.261 flat angles C4'-P-C4' energy: -49.857 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -65.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -729.036398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.036398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.036398 (E_RNA) where: Base-Base interactions energy: -461.815 where: short stacking energy: -234.332 Base-Backbone interact. energy: 4.822 local terms energy: -272.043823 where: bonds (distance) C4'-P energy: -62.830 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -54.284 flat angles P-C4'-P energy: -47.740 tors. eta vs tors. theta energy: -58.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -601.114244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.114244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.114244 (E_RNA) where: Base-Base interactions energy: -377.644 where: short stacking energy: -159.076 Base-Backbone interact. energy: 4.196 local terms energy: -227.666502 where: bonds (distance) C4'-P energy: -63.585 bonds (distance) P-C4' energy: -58.740 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -34.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -439.264441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.264441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.264441 (E_RNA) where: Base-Base interactions energy: -233.098 where: short stacking energy: -127.934 Base-Backbone interact. energy: -1.149 local terms energy: -205.016842 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -59.945 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -15.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -260.244259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.244259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.244259 (E_RNA) where: Base-Base interactions energy: -96.275 where: short stacking energy: -72.932 Base-Backbone interact. energy: 0.438 local terms energy: -164.407452 where: bonds (distance) C4'-P energy: -58.229 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: 10.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1128.066708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.066708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.066708 (E_RNA) where: Base-Base interactions energy: -777.574 where: short stacking energy: -339.489 Base-Backbone interact. energy: 1.677 local terms energy: -352.169343 where: bonds (distance) C4'-P energy: -54.890 bonds (distance) P-C4' energy: -62.912 flat angles C4'-P-C4' energy: -70.105 flat angles P-C4'-P energy: -55.761 tors. eta vs tors. theta energy: -108.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1054.561966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.561966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.561966 (E_RNA) where: Base-Base interactions energy: -733.618 where: short stacking energy: -303.368 Base-Backbone interact. energy: -0.115 local terms energy: -320.828735 where: bonds (distance) C4'-P energy: -66.011 bonds (distance) P-C4' energy: -61.842 flat angles C4'-P-C4' energy: -71.186 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -81.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1024.846932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.846932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.846932 (E_RNA) where: Base-Base interactions energy: -685.840 where: short stacking energy: -284.990 Base-Backbone interact. energy: -1.026 local terms energy: -337.980917 where: bonds (distance) C4'-P energy: -63.061 bonds (distance) P-C4' energy: -66.972 flat angles C4'-P-C4' energy: -71.210 flat angles P-C4'-P energy: -46.315 tors. eta vs tors. theta energy: -90.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -988.696270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.696270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.696270 (E_RNA) where: Base-Base interactions energy: -673.595 where: short stacking energy: -282.717 Base-Backbone interact. energy: 1.879 local terms energy: -316.980274 where: bonds (distance) C4'-P energy: -58.036 bonds (distance) P-C4' energy: -64.402 flat angles C4'-P-C4' energy: -68.436 flat angles P-C4'-P energy: -45.038 tors. eta vs tors. theta energy: -81.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -959.624399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.624399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.624399 (E_RNA) where: Base-Base interactions energy: -654.860 where: short stacking energy: -290.559 Base-Backbone interact. energy: 0.901 local terms energy: -305.665456 where: bonds (distance) C4'-P energy: -59.811 bonds (distance) P-C4' energy: -60.799 flat angles C4'-P-C4' energy: -63.947 flat angles P-C4'-P energy: -42.733 tors. eta vs tors. theta energy: -78.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -761.230895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.230895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.230895 (E_RNA) where: Base-Base interactions energy: -484.525 where: short stacking energy: -235.726 Base-Backbone interact. energy: 2.801 local terms energy: -279.507435 where: bonds (distance) C4'-P energy: -68.392 bonds (distance) P-C4' energy: -56.689 flat angles C4'-P-C4' energy: -62.413 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -56.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -691.488956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.488956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.488956 (E_RNA) where: Base-Base interactions energy: -430.436 where: short stacking energy: -212.282 Base-Backbone interact. energy: 5.405 local terms energy: -266.457870 where: bonds (distance) C4'-P energy: -54.906 bonds (distance) P-C4' energy: -60.287 flat angles C4'-P-C4' energy: -62.814 flat angles P-C4'-P energy: -43.382 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -583.105470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.105470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.105470 (E_RNA) where: Base-Base interactions energy: -358.987 where: short stacking energy: -169.554 Base-Backbone interact. energy: -1.657 local terms energy: -222.461769 where: bonds (distance) C4'-P energy: -57.730 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -53.697 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -419.828652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.828652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.828652 (E_RNA) where: Base-Base interactions energy: -237.950 where: short stacking energy: -130.939 Base-Backbone interact. energy: -0.373 local terms energy: -181.505023 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -16.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -271.593815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.593815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.593815 (E_RNA) where: Base-Base interactions energy: -110.277 where: short stacking energy: -73.069 Base-Backbone interact. energy: -1.652 local terms energy: -159.665209 where: bonds (distance) C4'-P energy: -52.326 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: 1.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1120.007163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.007163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.007163 (E_RNA) where: Base-Base interactions energy: -774.007 where: short stacking energy: -345.711 Base-Backbone interact. energy: -1.349 local terms energy: -344.651633 where: bonds (distance) C4'-P energy: -54.703 bonds (distance) P-C4' energy: -62.786 flat angles C4'-P-C4' energy: -71.171 flat angles P-C4'-P energy: -48.501 tors. eta vs tors. theta energy: -107.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1070.654330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.654330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.654330 (E_RNA) where: Base-Base interactions energy: -730.699 where: short stacking energy: -307.665 Base-Backbone interact. energy: -1.350 local terms energy: -338.605685 where: bonds (distance) C4'-P energy: -59.349 bonds (distance) P-C4' energy: -62.756 flat angles C4'-P-C4' energy: -76.253 flat angles P-C4'-P energy: -50.674 tors. eta vs tors. theta energy: -89.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1031.792711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.792711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.792711 (E_RNA) where: Base-Base interactions energy: -709.535 where: short stacking energy: -305.623 Base-Backbone interact. energy: -1.604 local terms energy: -320.652823 where: bonds (distance) C4'-P energy: -55.787 bonds (distance) P-C4' energy: -64.281 flat angles C4'-P-C4' energy: -70.945 flat angles P-C4'-P energy: -42.108 tors. eta vs tors. theta energy: -87.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -982.068931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.068931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.068931 (E_RNA) where: Base-Base interactions energy: -662.954 where: short stacking energy: -285.271 Base-Backbone interact. energy: 2.433 local terms energy: -321.547742 where: bonds (distance) C4'-P energy: -59.986 bonds (distance) P-C4' energy: -68.304 flat angles C4'-P-C4' energy: -72.375 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -80.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -939.467174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.467174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.467174 (E_RNA) where: Base-Base interactions energy: -635.564 where: short stacking energy: -273.179 Base-Backbone interact. energy: -0.356 local terms energy: -303.547147 where: bonds (distance) C4'-P energy: -69.307 bonds (distance) P-C4' energy: -57.209 flat angles C4'-P-C4' energy: -63.186 flat angles P-C4'-P energy: -44.088 tors. eta vs tors. theta energy: -69.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -794.204115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.204115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.204115 (E_RNA) where: Base-Base interactions energy: -538.022 where: short stacking energy: -241.146 Base-Backbone interact. energy: 0.328 local terms energy: -256.509481 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -56.298 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -42.155 tors. eta vs tors. theta energy: -62.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -678.933782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.933782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.933782 (E_RNA) where: Base-Base interactions energy: -428.422 where: short stacking energy: -201.017 Base-Backbone interact. energy: -1.502 local terms energy: -249.009509 where: bonds (distance) C4'-P energy: -62.552 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -61.293 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -54.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -563.515001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.515001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.515001 (E_RNA) where: Base-Base interactions energy: -348.833 where: short stacking energy: -155.458 Base-Backbone interact. energy: -0.268 local terms energy: -214.414372 where: bonds (distance) C4'-P energy: -52.786 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -29.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -426.585484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.585484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.585484 (E_RNA) where: Base-Base interactions energy: -225.652 where: short stacking energy: -118.377 Base-Backbone interact. energy: 0.239 local terms energy: -201.172603 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -55.529 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -276.678449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.678449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.678449 (E_RNA) where: Base-Base interactions energy: -83.387 where: short stacking energy: -81.090 Base-Backbone interact. energy: 0.921 local terms energy: -194.211724 where: bonds (distance) C4'-P energy: -64.471 bonds (distance) P-C4' energy: -60.384 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: 2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1137.411109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.411109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.411109 (E_RNA) where: Base-Base interactions energy: -775.008 where: short stacking energy: -354.620 Base-Backbone interact. energy: -0.699 local terms energy: -361.703633 where: bonds (distance) C4'-P energy: -69.890 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -76.486 flat angles P-C4'-P energy: -49.687 tors. eta vs tors. theta energy: -110.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1060.075287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.075287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.075287 (E_RNA) where: Base-Base interactions energy: -733.957 where: short stacking energy: -310.419 Base-Backbone interact. energy: -0.254 local terms energy: -325.864105 where: bonds (distance) C4'-P energy: -58.553 bonds (distance) P-C4' energy: -52.697 flat angles C4'-P-C4' energy: -77.651 flat angles P-C4'-P energy: -50.079 tors. eta vs tors. theta energy: -86.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1029.240489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.240489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.240489 (E_RNA) where: Base-Base interactions energy: -702.103 where: short stacking energy: -295.756 Base-Backbone interact. energy: -2.285 local terms energy: -324.852681 where: bonds (distance) C4'-P energy: -60.503 bonds (distance) P-C4' energy: -63.313 flat angles C4'-P-C4' energy: -71.849 flat angles P-C4'-P energy: -42.831 tors. eta vs tors. theta energy: -86.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1012.799532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.799532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.799532 (E_RNA) where: Base-Base interactions energy: -684.159 where: short stacking energy: -304.254 Base-Backbone interact. energy: -0.766 local terms energy: -327.874105 where: bonds (distance) C4'-P energy: -62.790 bonds (distance) P-C4' energy: -61.919 flat angles C4'-P-C4' energy: -67.782 flat angles P-C4'-P energy: -46.358 tors. eta vs tors. theta energy: -89.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -953.348244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.348244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.348244 (E_RNA) where: Base-Base interactions energy: -649.499 where: short stacking energy: -279.722 Base-Backbone interact. energy: 0.085 local terms energy: -303.934315 where: bonds (distance) C4'-P energy: -59.793 bonds (distance) P-C4' energy: -59.457 flat angles C4'-P-C4' energy: -67.659 flat angles P-C4'-P energy: -41.463 tors. eta vs tors. theta energy: -75.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -800.926987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.926987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.926987 (E_RNA) where: Base-Base interactions energy: -513.073 where: short stacking energy: -231.754 Base-Backbone interact. energy: -0.722 local terms energy: -287.131957 where: bonds (distance) C4'-P energy: -61.437 bonds (distance) P-C4' energy: -54.952 flat angles C4'-P-C4' energy: -63.619 flat angles P-C4'-P energy: -40.939 tors. eta vs tors. theta energy: -66.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -688.500403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.500403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.500403 (E_RNA) where: Base-Base interactions energy: -439.142 where: short stacking energy: -190.207 Base-Backbone interact. energy: -0.254 local terms energy: -249.104385 where: bonds (distance) C4'-P energy: -61.969 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -54.273 flat angles P-C4'-P energy: -45.244 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -571.499668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.499668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.499668 (E_RNA) where: Base-Base interactions energy: -341.842 where: short stacking energy: -168.200 Base-Backbone interact. energy: -2.559 local terms energy: -227.098968 where: bonds (distance) C4'-P energy: -59.653 bonds (distance) P-C4' energy: -57.652 flat angles C4'-P-C4' energy: -54.789 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -28.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -469.926260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.926260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.926260 (E_RNA) where: Base-Base interactions energy: -269.770 where: short stacking energy: -133.822 Base-Backbone interact. energy: -1.262 local terms energy: -198.893987 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -56.481 flat angles C4'-P-C4' energy: -62.579 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -18.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -276.115828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.115828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.115828 (E_RNA) where: Base-Base interactions energy: -117.865 where: short stacking energy: -78.858 Base-Backbone interact. energy: -1.952 local terms energy: -156.298537 where: bonds (distance) C4'-P energy: -55.890 bonds (distance) P-C4' energy: -55.555 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: 11.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1121.620528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.620528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.620528 (E_RNA) where: Base-Base interactions energy: -752.482 where: short stacking energy: -329.706 Base-Backbone interact. energy: -0.811 local terms energy: -368.327941 where: bonds (distance) C4'-P energy: -68.139 bonds (distance) P-C4' energy: -67.776 flat angles C4'-P-C4' energy: -72.386 flat angles P-C4'-P energy: -51.555 tors. eta vs tors. theta energy: -108.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1062.259935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.259935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.259935 (E_RNA) where: Base-Base interactions energy: -731.637 where: short stacking energy: -322.625 Base-Backbone interact. energy: -1.439 local terms energy: -329.183533 where: bonds (distance) C4'-P energy: -53.659 bonds (distance) P-C4' energy: -66.908 flat angles C4'-P-C4' energy: -73.632 flat angles P-C4'-P energy: -44.301 tors. eta vs tors. theta energy: -90.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1033.591367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.591367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.591367 (E_RNA) where: Base-Base interactions energy: -706.539 where: short stacking energy: -294.972 Base-Backbone interact. energy: 0.877 local terms energy: -327.929032 where: bonds (distance) C4'-P energy: -61.989 bonds (distance) P-C4' energy: -64.910 flat angles C4'-P-C4' energy: -65.453 flat angles P-C4'-P energy: -41.140 tors. eta vs tors. theta energy: -94.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1025.323033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.323033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.323033 (E_RNA) where: Base-Base interactions energy: -692.816 where: short stacking energy: -296.215 Base-Backbone interact. energy: 1.626 local terms energy: -334.133336 where: bonds (distance) C4'-P energy: -58.878 bonds (distance) P-C4' energy: -59.106 flat angles C4'-P-C4' energy: -69.785 flat angles P-C4'-P energy: -52.668 tors. eta vs tors. theta energy: -93.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -944.412257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.412257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.412257 (E_RNA) where: Base-Base interactions energy: -636.955 where: short stacking energy: -281.422 Base-Backbone interact. energy: -2.292 local terms energy: -305.165636 where: bonds (distance) C4'-P energy: -52.629 bonds (distance) P-C4' energy: -65.663 flat angles C4'-P-C4' energy: -59.663 flat angles P-C4'-P energy: -46.733 tors. eta vs tors. theta energy: -80.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -796.343107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.343107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.343107 (E_RNA) where: Base-Base interactions energy: -513.733 where: short stacking energy: -241.523 Base-Backbone interact. energy: -0.438 local terms energy: -282.171565 where: bonds (distance) C4'-P energy: -65.330 bonds (distance) P-C4' energy: -53.900 flat angles C4'-P-C4' energy: -64.248 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -65.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -704.196790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.196790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.196790 (E_RNA) where: Base-Base interactions energy: -454.073 where: short stacking energy: -202.536 Base-Backbone interact. energy: -0.784 local terms energy: -249.339644 where: bonds (distance) C4'-P energy: -51.942 bonds (distance) P-C4' energy: -54.383 flat angles C4'-P-C4' energy: -59.932 flat angles P-C4'-P energy: -39.851 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -618.664164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.664164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.664164 (E_RNA) where: Base-Base interactions energy: -388.515 where: short stacking energy: -191.118 Base-Backbone interact. energy: -0.042 local terms energy: -230.107156 where: bonds (distance) C4'-P energy: -51.050 bonds (distance) P-C4' energy: -54.663 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -461.522825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.522825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.522825 (E_RNA) where: Base-Base interactions energy: -278.857 where: short stacking energy: -136.346 Base-Backbone interact. energy: 0.149 local terms energy: -182.814879 where: bonds (distance) C4'-P energy: -52.403 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -20.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -299.701717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.701717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.701717 (E_RNA) where: Base-Base interactions energy: -133.870 where: short stacking energy: -82.171 Base-Backbone interact. energy: -0.440 local terms energy: -165.392087 where: bonds (distance) C4'-P energy: -62.585 bonds (distance) P-C4' energy: -56.837 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: 10.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1114.596901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.596901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.596901 (E_RNA) where: Base-Base interactions energy: -760.793 where: short stacking energy: -336.971 Base-Backbone interact. energy: -1.756 local terms energy: -352.047625 where: bonds (distance) C4'-P energy: -55.313 bonds (distance) P-C4' energy: -63.469 flat angles C4'-P-C4' energy: -75.153 flat angles P-C4'-P energy: -55.044 tors. eta vs tors. theta energy: -103.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1084.259715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.259715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.259715 (E_RNA) where: Base-Base interactions energy: -742.511 where: short stacking energy: -320.669 Base-Backbone interact. energy: -0.399 local terms energy: -341.349657 where: bonds (distance) C4'-P energy: -59.540 bonds (distance) P-C4' energy: -65.767 flat angles C4'-P-C4' energy: -72.991 flat angles P-C4'-P energy: -50.526 tors. eta vs tors. theta energy: -92.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1025.363990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.363990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.363990 (E_RNA) where: Base-Base interactions energy: -700.266 where: short stacking energy: -298.934 Base-Backbone interact. energy: -1.622 local terms energy: -323.475951 where: bonds (distance) C4'-P energy: -70.015 bonds (distance) P-C4' energy: -61.477 flat angles C4'-P-C4' energy: -71.348 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -79.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1000.845058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.845058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.845058 (E_RNA) where: Base-Base interactions energy: -675.589 where: short stacking energy: -291.235 Base-Backbone interact. energy: -1.410 local terms energy: -323.845950 where: bonds (distance) C4'-P energy: -66.480 bonds (distance) P-C4' energy: -58.961 flat angles C4'-P-C4' energy: -68.697 flat angles P-C4'-P energy: -44.991 tors. eta vs tors. theta energy: -84.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -913.140607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.140607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.140607 (E_RNA) where: Base-Base interactions energy: -609.318 where: short stacking energy: -250.626 Base-Backbone interact. energy: 0.084 local terms energy: -303.906613 where: bonds (distance) C4'-P energy: -56.173 bonds (distance) P-C4' energy: -65.562 flat angles C4'-P-C4' energy: -67.956 flat angles P-C4'-P energy: -41.726 tors. eta vs tors. theta energy: -72.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -782.231658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.231658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.231658 (E_RNA) where: Base-Base interactions energy: -493.983 where: short stacking energy: -237.208 Base-Backbone interact. energy: -1.842 local terms energy: -286.406862 where: bonds (distance) C4'-P energy: -50.500 bonds (distance) P-C4' energy: -51.530 flat angles C4'-P-C4' energy: -59.340 flat angles P-C4'-P energy: -50.151 tors. eta vs tors. theta energy: -74.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -675.259527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.259527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.259527 (E_RNA) where: Base-Base interactions energy: -435.595 where: short stacking energy: -193.594 Base-Backbone interact. energy: -2.323 local terms energy: -237.341244 where: bonds (distance) C4'-P energy: -53.213 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -69.170 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -600.237023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.237023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.237023 (E_RNA) where: Base-Base interactions energy: -354.335 where: short stacking energy: -159.031 Base-Backbone interact. energy: -1.200 local terms energy: -244.702193 where: bonds (distance) C4'-P energy: -57.234 bonds (distance) P-C4' energy: -53.741 flat angles C4'-P-C4' energy: -63.704 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -30.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -452.103093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.103093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.103093 (E_RNA) where: Base-Base interactions energy: -234.727 where: short stacking energy: -124.056 Base-Backbone interact. energy: -1.141 local terms energy: -216.235526 where: bonds (distance) C4'-P energy: -56.239 bonds (distance) P-C4' energy: -62.523 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -20.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -288.545871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.545871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.545871 (E_RNA) where: Base-Base interactions energy: -132.631 where: short stacking energy: -96.200 Base-Backbone interact. energy: -1.951 local terms energy: -153.964093 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -0.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1131.422893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.422893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.422893 (E_RNA) where: Base-Base interactions energy: -762.341 where: short stacking energy: -351.223 Base-Backbone interact. energy: -0.944 local terms energy: -368.137776 where: bonds (distance) C4'-P energy: -67.567 bonds (distance) P-C4' energy: -70.175 flat angles C4'-P-C4' energy: -76.385 flat angles P-C4'-P energy: -49.303 tors. eta vs tors. theta energy: -104.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1058.297851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.297851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.297851 (E_RNA) where: Base-Base interactions energy: -718.568 where: short stacking energy: -307.978 Base-Backbone interact. energy: -1.471 local terms energy: -338.258973 where: bonds (distance) C4'-P energy: -65.728 bonds (distance) P-C4' energy: -70.298 flat angles C4'-P-C4' energy: -63.069 flat angles P-C4'-P energy: -46.789 tors. eta vs tors. theta energy: -92.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1021.024657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.024657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.024657 (E_RNA) where: Base-Base interactions energy: -698.372 where: short stacking energy: -308.784 Base-Backbone interact. energy: -1.625 local terms energy: -321.028307 where: bonds (distance) C4'-P energy: -57.196 bonds (distance) P-C4' energy: -60.738 flat angles C4'-P-C4' energy: -66.336 flat angles P-C4'-P energy: -46.141 tors. eta vs tors. theta energy: -90.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1019.386375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.386375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.386375 (E_RNA) where: Base-Base interactions energy: -701.540 where: short stacking energy: -296.005 Base-Backbone interact. energy: -1.538 local terms energy: -316.308324 where: bonds (distance) C4'-P energy: -58.836 bonds (distance) P-C4' energy: -68.606 flat angles C4'-P-C4' energy: -65.009 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -90.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -942.149057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.149057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.149057 (E_RNA) where: Base-Base interactions energy: -655.805 where: short stacking energy: -267.288 Base-Backbone interact. energy: 1.567 local terms energy: -287.910787 where: bonds (distance) C4'-P energy: -52.625 bonds (distance) P-C4' energy: -59.427 flat angles C4'-P-C4' energy: -57.805 flat angles P-C4'-P energy: -41.139 tors. eta vs tors. theta energy: -76.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -757.226729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.226729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.226729 (E_RNA) where: Base-Base interactions energy: -498.313 where: short stacking energy: -217.607 Base-Backbone interact. energy: -2.007 local terms energy: -256.907155 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -58.433 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -41.698 tors. eta vs tors. theta energy: -54.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -683.282058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.282058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.282058 (E_RNA) where: Base-Base interactions energy: -437.518 where: short stacking energy: -208.258 Base-Backbone interact. energy: -1.937 local terms energy: -243.827392 where: bonds (distance) C4'-P energy: -60.618 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -63.328 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -598.557386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.557386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.557386 (E_RNA) where: Base-Base interactions energy: -353.858 where: short stacking energy: -170.969 Base-Backbone interact. energy: -0.399 local terms energy: -244.300083 where: bonds (distance) C4'-P energy: -58.486 bonds (distance) P-C4' energy: -61.830 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -42.614 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -471.407778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.407778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.407778 (E_RNA) where: Base-Base interactions energy: -261.077 where: short stacking energy: -128.400 Base-Backbone interact. energy: -1.063 local terms energy: -209.268572 where: bonds (distance) C4'-P energy: -50.342 bonds (distance) P-C4' energy: -56.037 flat angles C4'-P-C4' energy: -46.618 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -24.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -266.739493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.739493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.739493 (E_RNA) where: Base-Base interactions energy: -87.659 where: short stacking energy: -78.630 Base-Backbone interact. energy: 1.454 local terms energy: -180.533954 where: bonds (distance) C4'-P energy: -56.756 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: 12.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1116.279254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.279254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.279254 (E_RNA) where: Base-Base interactions energy: -762.794 where: short stacking energy: -347.304 Base-Backbone interact. energy: -0.807 local terms energy: -352.678301 where: bonds (distance) C4'-P energy: -64.880 bonds (distance) P-C4' energy: -58.992 flat angles C4'-P-C4' energy: -70.171 flat angles P-C4'-P energy: -47.084 tors. eta vs tors. theta energy: -111.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1054.506516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.506516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.506516 (E_RNA) where: Base-Base interactions energy: -711.443 where: short stacking energy: -316.512 Base-Backbone interact. energy: 5.008 local terms energy: -348.070880 where: bonds (distance) C4'-P energy: -62.811 bonds (distance) P-C4' energy: -65.053 flat angles C4'-P-C4' energy: -71.135 flat angles P-C4'-P energy: -51.926 tors. eta vs tors. theta energy: -97.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1023.340143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.340143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.340143 (E_RNA) where: Base-Base interactions energy: -712.343 where: short stacking energy: -302.510 Base-Backbone interact. energy: 0.661 local terms energy: -311.657706 where: bonds (distance) C4'-P energy: -67.112 bonds (distance) P-C4' energy: -52.948 flat angles C4'-P-C4' energy: -62.719 flat angles P-C4'-P energy: -42.826 tors. eta vs tors. theta energy: -86.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -999.922360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.922360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.922360 (E_RNA) where: Base-Base interactions energy: -681.828 where: short stacking energy: -296.438 Base-Backbone interact. energy: 0.823 local terms energy: -318.917680 where: bonds (distance) C4'-P energy: -53.231 bonds (distance) P-C4' energy: -61.969 flat angles C4'-P-C4' energy: -69.192 flat angles P-C4'-P energy: -45.281 tors. eta vs tors. theta energy: -89.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -915.627439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.627439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.627439 (E_RNA) where: Base-Base interactions energy: -642.113 where: short stacking energy: -263.774 Base-Backbone interact. energy: 0.229 local terms energy: -273.743232 where: bonds (distance) C4'-P energy: -50.394 bonds (distance) P-C4' energy: -58.467 flat angles C4'-P-C4' energy: -58.594 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -70.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -785.973869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.973869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.973869 (E_RNA) where: Base-Base interactions energy: -495.627 where: short stacking energy: -225.030 Base-Backbone interact. energy: -0.841 local terms energy: -289.505827 where: bonds (distance) C4'-P energy: -59.299 bonds (distance) P-C4' energy: -60.006 flat angles C4'-P-C4' energy: -68.419 flat angles P-C4'-P energy: -46.827 tors. eta vs tors. theta energy: -54.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -686.148690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.148690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.148690 (E_RNA) where: Base-Base interactions energy: -435.368 where: short stacking energy: -215.840 Base-Backbone interact. energy: 2.165 local terms energy: -252.945645 where: bonds (distance) C4'-P energy: -55.508 bonds (distance) P-C4' energy: -59.028 flat angles C4'-P-C4' energy: -57.531 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -52.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -598.942419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.942419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.942419 (E_RNA) where: Base-Base interactions energy: -357.983 where: short stacking energy: -166.257 Base-Backbone interact. energy: 1.616 local terms energy: -242.575313 where: bonds (distance) C4'-P energy: -55.297 bonds (distance) P-C4' energy: -59.709 flat angles C4'-P-C4' energy: -57.224 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -494.984845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.984845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.984845 (E_RNA) where: Base-Base interactions energy: -273.615 where: short stacking energy: -144.249 Base-Backbone interact. energy: -0.998 local terms energy: -220.371603 where: bonds (distance) C4'-P energy: -56.667 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -49.736 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -297.910262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.910262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.910262 (E_RNA) where: Base-Base interactions energy: -117.354 where: short stacking energy: -74.258 Base-Backbone interact. energy: 0.623 local terms energy: -181.178933 where: bonds (distance) C4'-P energy: -56.080 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: 0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1130.128971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.128971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.128971 (E_RNA) where: Base-Base interactions energy: -771.667 where: short stacking energy: -350.368 Base-Backbone interact. energy: -0.224 local terms energy: -358.238052 where: bonds (distance) C4'-P energy: -54.753 bonds (distance) P-C4' energy: -58.894 flat angles C4'-P-C4' energy: -73.791 flat angles P-C4'-P energy: -58.406 tors. eta vs tors. theta energy: -112.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1059.057016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.057016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.057016 (E_RNA) where: Base-Base interactions energy: -724.384 where: short stacking energy: -321.552 Base-Backbone interact. energy: -0.881 local terms energy: -333.791827 where: bonds (distance) C4'-P energy: -57.816 bonds (distance) P-C4' energy: -60.604 flat angles C4'-P-C4' energy: -73.549 flat angles P-C4'-P energy: -49.659 tors. eta vs tors. theta energy: -92.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1053.478020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.478020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.478020 (E_RNA) where: Base-Base interactions energy: -724.592 where: short stacking energy: -292.335 Base-Backbone interact. energy: -0.083 local terms energy: -328.803167 where: bonds (distance) C4'-P energy: -59.876 bonds (distance) P-C4' energy: -68.424 flat angles C4'-P-C4' energy: -61.497 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -96.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1008.000260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.000260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.000260 (E_RNA) where: Base-Base interactions energy: -687.906 where: short stacking energy: -302.633 Base-Backbone interact. energy: -1.104 local terms energy: -318.990389 where: bonds (distance) C4'-P energy: -63.855 bonds (distance) P-C4' energy: -57.417 flat angles C4'-P-C4' energy: -63.564 flat angles P-C4'-P energy: -46.874 tors. eta vs tors. theta energy: -87.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -924.749687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.749687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.749687 (E_RNA) where: Base-Base interactions energy: -626.328 where: short stacking energy: -266.804 Base-Backbone interact. energy: -1.035 local terms energy: -297.387028 where: bonds (distance) C4'-P energy: -54.457 bonds (distance) P-C4' energy: -55.756 flat angles C4'-P-C4' energy: -64.017 flat angles P-C4'-P energy: -41.365 tors. eta vs tors. theta energy: -81.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -764.996068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.996068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.996068 (E_RNA) where: Base-Base interactions energy: -487.372 where: short stacking energy: -212.921 Base-Backbone interact. energy: -0.668 local terms energy: -276.956299 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -62.887 flat angles C4'-P-C4' energy: -57.491 flat angles P-C4'-P energy: -46.567 tors. eta vs tors. theta energy: -59.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -722.236982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.236982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.236982 (E_RNA) where: Base-Base interactions energy: -452.919 where: short stacking energy: -222.123 Base-Backbone interact. energy: 0.148 local terms energy: -269.466466 where: bonds (distance) C4'-P energy: -58.217 bonds (distance) P-C4' energy: -60.137 flat angles C4'-P-C4' energy: -55.920 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -58.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -588.698097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.698097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.698097 (E_RNA) where: Base-Base interactions energy: -365.572 where: short stacking energy: -191.756 Base-Backbone interact. energy: 2.647 local terms energy: -225.773074 where: bonds (distance) C4'-P energy: -62.946 bonds (distance) P-C4' energy: -56.665 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -410.501900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.501900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.501900 (E_RNA) where: Base-Base interactions energy: -214.514 where: short stacking energy: -127.286 Base-Backbone interact. energy: -3.418 local terms energy: -192.570101 where: bonds (distance) C4'-P energy: -55.618 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -59.276 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -7.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -342.192452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.192452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.192452 (E_RNA) where: Base-Base interactions energy: -176.100 where: short stacking energy: -106.644 Base-Backbone interact. energy: -1.000 local terms energy: -165.092889 where: bonds (distance) C4'-P energy: -50.787 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -4.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1131.625086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.625086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.625086 (E_RNA) where: Base-Base interactions energy: -771.780 where: short stacking energy: -341.504 Base-Backbone interact. energy: -0.969 local terms energy: -358.876098 where: bonds (distance) C4'-P energy: -66.613 bonds (distance) P-C4' energy: -63.236 flat angles C4'-P-C4' energy: -68.574 flat angles P-C4'-P energy: -51.707 tors. eta vs tors. theta energy: -108.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1068.402911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.402911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.402911 (E_RNA) where: Base-Base interactions energy: -743.010 where: short stacking energy: -316.971 Base-Backbone interact. energy: -0.747 local terms energy: -324.645924 where: bonds (distance) C4'-P energy: -57.019 bonds (distance) P-C4' energy: -63.180 flat angles C4'-P-C4' energy: -73.820 flat angles P-C4'-P energy: -42.034 tors. eta vs tors. theta energy: -88.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1029.673269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.673269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.673269 (E_RNA) where: Base-Base interactions energy: -717.281 where: short stacking energy: -301.652 Base-Backbone interact. energy: -1.370 local terms energy: -311.022171 where: bonds (distance) C4'-P energy: -58.273 bonds (distance) P-C4' energy: -57.450 flat angles C4'-P-C4' energy: -63.735 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -93.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1012.224126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.224126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.224126 (E_RNA) where: Base-Base interactions energy: -698.922 where: short stacking energy: -293.722 Base-Backbone interact. energy: -1.482 local terms energy: -311.820266 where: bonds (distance) C4'-P energy: -62.653 bonds (distance) P-C4' energy: -60.286 flat angles C4'-P-C4' energy: -57.974 flat angles P-C4'-P energy: -48.293 tors. eta vs tors. theta energy: -82.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -898.059325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.059325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.059325 (E_RNA) where: Base-Base interactions energy: -605.773 where: short stacking energy: -258.043 Base-Backbone interact. energy: -0.780 local terms energy: -291.506495 where: bonds (distance) C4'-P energy: -58.789 bonds (distance) P-C4' energy: -57.824 flat angles C4'-P-C4' energy: -65.297 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -77.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -812.062561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.062561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.062561 (E_RNA) where: Base-Base interactions energy: -520.040 where: short stacking energy: -242.182 Base-Backbone interact. energy: 0.657 local terms energy: -292.679106 where: bonds (distance) C4'-P energy: -61.198 bonds (distance) P-C4' energy: -68.832 flat angles C4'-P-C4' energy: -59.930 flat angles P-C4'-P energy: -40.626 tors. eta vs tors. theta energy: -62.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -740.876511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.876511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.876511 (E_RNA) where: Base-Base interactions energy: -456.459 where: short stacking energy: -225.074 Base-Backbone interact. energy: -0.332 local terms energy: -284.085813 where: bonds (distance) C4'-P energy: -59.320 bonds (distance) P-C4' energy: -61.307 flat angles C4'-P-C4' energy: -65.249 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -61.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -607.575750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.575750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.575750 (E_RNA) where: Base-Base interactions energy: -364.139 where: short stacking energy: -182.516 Base-Backbone interact. energy: 2.936 local terms energy: -246.372517 where: bonds (distance) C4'-P energy: -54.034 bonds (distance) P-C4' energy: -63.247 flat angles C4'-P-C4' energy: -54.674 flat angles P-C4'-P energy: -42.404 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -438.189275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.189275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.189275 (E_RNA) where: Base-Base interactions energy: -231.600 where: short stacking energy: -117.759 Base-Backbone interact. energy: -0.572 local terms energy: -206.017628 where: bonds (distance) C4'-P energy: -54.799 bonds (distance) P-C4' energy: -56.419 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -14.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -362.439452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.439452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.439452 (E_RNA) where: Base-Base interactions energy: -183.662 where: short stacking energy: -105.015 Base-Backbone interact. energy: -0.008 local terms energy: -178.768715 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -63.230 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -15.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1135.782611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.782611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.782611 (E_RNA) where: Base-Base interactions energy: -760.132 where: short stacking energy: -349.804 Base-Backbone interact. energy: -0.368 local terms energy: -375.281946 where: bonds (distance) C4'-P energy: -59.324 bonds (distance) P-C4' energy: -63.283 flat angles C4'-P-C4' energy: -82.492 flat angles P-C4'-P energy: -55.567 tors. eta vs tors. theta energy: -114.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1067.612918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.612918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.612918 (E_RNA) where: Base-Base interactions energy: -732.459 where: short stacking energy: -308.991 Base-Backbone interact. energy: -1.434 local terms energy: -333.719750 where: bonds (distance) C4'-P energy: -59.788 bonds (distance) P-C4' energy: -65.397 flat angles C4'-P-C4' energy: -72.160 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -94.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1042.237478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.237478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.237478 (E_RNA) where: Base-Base interactions energy: -717.511 where: short stacking energy: -303.951 Base-Backbone interact. energy: 1.036 local terms energy: -325.762927 where: bonds (distance) C4'-P energy: -59.671 bonds (distance) P-C4' energy: -54.728 flat angles C4'-P-C4' energy: -73.022 flat angles P-C4'-P energy: -52.159 tors. eta vs tors. theta energy: -86.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1019.234315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.234315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.234315 (E_RNA) where: Base-Base interactions energy: -702.412 where: short stacking energy: -290.098 Base-Backbone interact. energy: -0.642 local terms energy: -316.180892 where: bonds (distance) C4'-P energy: -62.614 bonds (distance) P-C4' energy: -57.170 flat angles C4'-P-C4' energy: -62.856 flat angles P-C4'-P energy: -47.966 tors. eta vs tors. theta energy: -85.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -925.566928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.566928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.566928 (E_RNA) where: Base-Base interactions energy: -620.760 where: short stacking energy: -273.242 Base-Backbone interact. energy: -0.313 local terms energy: -304.494189 where: bonds (distance) C4'-P energy: -53.056 bonds (distance) P-C4' energy: -59.797 flat angles C4'-P-C4' energy: -66.613 flat angles P-C4'-P energy: -50.027 tors. eta vs tors. theta energy: -75.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -792.798823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.798823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.798823 (E_RNA) where: Base-Base interactions energy: -534.196 where: short stacking energy: -257.284 Base-Backbone interact. energy: 1.261 local terms energy: -259.864160 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -62.833 flat angles C4'-P-C4' energy: -58.230 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -57.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -788.897894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.897894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.897894 (E_RNA) where: Base-Base interactions energy: -509.116 where: short stacking energy: -234.160 Base-Backbone interact. energy: -2.049 local terms energy: -277.733124 where: bonds (distance) C4'-P energy: -53.660 bonds (distance) P-C4' energy: -61.725 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -41.694 tors. eta vs tors. theta energy: -69.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -613.105029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.105029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.105029 (E_RNA) where: Base-Base interactions energy: -372.916 where: short stacking energy: -198.507 Base-Backbone interact. energy: -0.064 local terms energy: -240.125327 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -53.380 flat angles C4'-P-C4' energy: -59.639 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -435.519243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.519243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.519243 (E_RNA) where: Base-Base interactions energy: -249.835 where: short stacking energy: -122.287 Base-Backbone interact. energy: 3.845 local terms energy: -189.528589 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -69.270 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -3.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -391.938712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.938712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.938712 (E_RNA) where: Base-Base interactions energy: -243.199 where: short stacking energy: -91.261 Base-Backbone interact. energy: -1.323 local terms energy: -147.416718 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: 9.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1109.412144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.412144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.412144 (E_RNA) where: Base-Base interactions energy: -750.128 where: short stacking energy: -337.855 Base-Backbone interact. energy: -1.156 local terms energy: -358.128947 where: bonds (distance) C4'-P energy: -61.148 bonds (distance) P-C4' energy: -62.740 flat angles C4'-P-C4' energy: -69.517 flat angles P-C4'-P energy: -54.049 tors. eta vs tors. theta energy: -110.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1087.117217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.117217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.117217 (E_RNA) where: Base-Base interactions energy: -745.287 where: short stacking energy: -317.707 Base-Backbone interact. energy: -1.965 local terms energy: -339.865828 where: bonds (distance) C4'-P energy: -63.268 bonds (distance) P-C4' energy: -64.643 flat angles C4'-P-C4' energy: -74.750 flat angles P-C4'-P energy: -39.165 tors. eta vs tors. theta energy: -98.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1038.594359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.594359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.594359 (E_RNA) where: Base-Base interactions energy: -692.267 where: short stacking energy: -298.322 Base-Backbone interact. energy: -1.108 local terms energy: -345.218726 where: bonds (distance) C4'-P energy: -67.519 bonds (distance) P-C4' energy: -68.157 flat angles C4'-P-C4' energy: -72.023 flat angles P-C4'-P energy: -42.767 tors. eta vs tors. theta energy: -94.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -981.270586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.270586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.270586 (E_RNA) where: Base-Base interactions energy: -669.634 where: short stacking energy: -292.574 Base-Backbone interact. energy: -1.082 local terms energy: -310.554116 where: bonds (distance) C4'-P energy: -65.304 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -65.543 flat angles P-C4'-P energy: -48.362 tors. eta vs tors. theta energy: -80.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -929.826145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.826145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.826145 (E_RNA) where: Base-Base interactions energy: -628.505 where: short stacking energy: -268.901 Base-Backbone interact. energy: -0.699 local terms energy: -300.622762 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -65.304 flat angles C4'-P-C4' energy: -64.323 flat angles P-C4'-P energy: -49.879 tors. eta vs tors. theta energy: -72.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -787.441006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.441006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.441006 (E_RNA) where: Base-Base interactions energy: -520.015 where: short stacking energy: -230.010 Base-Backbone interact. energy: -1.115 local terms energy: -266.311647 where: bonds (distance) C4'-P energy: -49.998 bonds (distance) P-C4' energy: -60.987 flat angles C4'-P-C4' energy: -69.253 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -57.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -746.134521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.134521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.134521 (E_RNA) where: Base-Base interactions energy: -485.170 where: short stacking energy: -210.744 Base-Backbone interact. energy: -1.293 local terms energy: -259.671380 where: bonds (distance) C4'-P energy: -53.927 bonds (distance) P-C4' energy: -58.045 flat angles C4'-P-C4' energy: -54.905 flat angles P-C4'-P energy: -43.163 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -664.774583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.774583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.774583 (E_RNA) where: Base-Base interactions energy: -411.067 where: short stacking energy: -205.225 Base-Backbone interact. energy: -0.645 local terms energy: -253.062986 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -54.353 flat angles C4'-P-C4' energy: -61.596 flat angles P-C4'-P energy: -37.324 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -426.019459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.019459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.019459 (E_RNA) where: Base-Base interactions energy: -241.575 where: short stacking energy: -101.939 Base-Backbone interact. energy: 0.468 local terms energy: -184.912152 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -3.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -316.983494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.983494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.983494 (E_RNA) where: Base-Base interactions energy: -146.790 where: short stacking energy: -102.845 Base-Backbone interact. energy: -2.207 local terms energy: -167.986290 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -0.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1119.430817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.430817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.430817 (E_RNA) where: Base-Base interactions energy: -767.588 where: short stacking energy: -331.702 Base-Backbone interact. energy: -0.940 local terms energy: -350.903623 where: bonds (distance) C4'-P energy: -58.722 bonds (distance) P-C4' energy: -66.190 flat angles C4'-P-C4' energy: -74.528 flat angles P-C4'-P energy: -48.098 tors. eta vs tors. theta energy: -103.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1092.712923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.712923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.712923 (E_RNA) where: Base-Base interactions energy: -757.205 where: short stacking energy: -314.774 Base-Backbone interact. energy: -0.942 local terms energy: -334.565653 where: bonds (distance) C4'-P energy: -59.165 bonds (distance) P-C4' energy: -60.466 flat angles C4'-P-C4' energy: -77.731 flat angles P-C4'-P energy: -42.179 tors. eta vs tors. theta energy: -95.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1035.182010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.182010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.182010 (E_RNA) where: Base-Base interactions energy: -720.787 where: short stacking energy: -293.877 Base-Backbone interact. energy: -0.552 local terms energy: -313.843334 where: bonds (distance) C4'-P energy: -52.211 bonds (distance) P-C4' energy: -64.537 flat angles C4'-P-C4' energy: -69.624 flat angles P-C4'-P energy: -47.455 tors. eta vs tors. theta energy: -80.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -986.278606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.278606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.278606 (E_RNA) where: Base-Base interactions energy: -686.229 where: short stacking energy: -296.431 Base-Backbone interact. energy: -0.505 local terms energy: -299.544492 where: bonds (distance) C4'-P energy: -51.436 bonds (distance) P-C4' energy: -56.425 flat angles C4'-P-C4' energy: -67.723 flat angles P-C4'-P energy: -42.139 tors. eta vs tors. theta energy: -81.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -938.784107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.784107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.784107 (E_RNA) where: Base-Base interactions energy: -631.724 where: short stacking energy: -268.083 Base-Backbone interact. energy: -0.843 local terms energy: -306.216825 where: bonds (distance) C4'-P energy: -50.094 bonds (distance) P-C4' energy: -56.651 flat angles C4'-P-C4' energy: -71.074 flat angles P-C4'-P energy: -50.673 tors. eta vs tors. theta energy: -77.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -763.561998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.561998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.561998 (E_RNA) where: Base-Base interactions energy: -499.652 where: short stacking energy: -231.342 Base-Backbone interact. energy: -0.063 local terms energy: -263.846458 where: bonds (distance) C4'-P energy: -58.219 bonds (distance) P-C4' energy: -57.015 flat angles C4'-P-C4' energy: -59.160 flat angles P-C4'-P energy: -38.756 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -715.717125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.717125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.717125 (E_RNA) where: Base-Base interactions energy: -466.710 where: short stacking energy: -204.683 Base-Backbone interact. energy: 0.633 local terms energy: -249.640286 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -55.955 flat angles C4'-P-C4' energy: -59.099 flat angles P-C4'-P energy: -37.256 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -650.248625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.248625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.248625 (E_RNA) where: Base-Base interactions energy: -408.412 where: short stacking energy: -191.328 Base-Backbone interact. energy: 1.035 local terms energy: -242.871728 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -59.559 flat angles C4'-P-C4' energy: -61.079 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -408.228668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.228668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.228668 (E_RNA) where: Base-Base interactions energy: -218.306 where: short stacking energy: -110.193 Base-Backbone interact. energy: -1.632 local terms energy: -188.290509 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -58.095 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -5.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -286.850621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.850621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.850621 (E_RNA) where: Base-Base interactions energy: -117.321 where: short stacking energy: -80.799 Base-Backbone interact. energy: 1.516 local terms energy: -171.045602 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -62.897 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: 13.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1106.124271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.124271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.124271 (E_RNA) where: Base-Base interactions energy: -764.794 where: short stacking energy: -332.699 Base-Backbone interact. energy: -0.687 local terms energy: -340.642580 where: bonds (distance) C4'-P energy: -65.968 bonds (distance) P-C4' energy: -59.973 flat angles C4'-P-C4' energy: -73.674 flat angles P-C4'-P energy: -47.667 tors. eta vs tors. theta energy: -93.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1103.306646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.306646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.306646 (E_RNA) where: Base-Base interactions energy: -749.477 where: short stacking energy: -339.491 Base-Backbone interact. energy: -1.030 local terms energy: -352.800038 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -63.097 flat angles C4'-P-C4' energy: -76.830 flat angles P-C4'-P energy: -56.516 tors. eta vs tors. theta energy: -103.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1057.173567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.173567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.173567 (E_RNA) where: Base-Base interactions energy: -724.606 where: short stacking energy: -309.653 Base-Backbone interact. energy: -0.867 local terms energy: -331.700726 where: bonds (distance) C4'-P energy: -62.516 bonds (distance) P-C4' energy: -63.342 flat angles C4'-P-C4' energy: -72.751 flat angles P-C4'-P energy: -45.406 tors. eta vs tors. theta energy: -87.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -994.859184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.859184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.859184 (E_RNA) where: Base-Base interactions energy: -670.850 where: short stacking energy: -280.822 Base-Backbone interact. energy: -1.343 local terms energy: -322.666972 where: bonds (distance) C4'-P energy: -66.547 bonds (distance) P-C4' energy: -65.813 flat angles C4'-P-C4' energy: -71.631 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -80.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -924.756021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.756021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.756021 (E_RNA) where: Base-Base interactions energy: -626.405 where: short stacking energy: -260.920 Base-Backbone interact. energy: -1.754 local terms energy: -296.596231 where: bonds (distance) C4'-P energy: -60.084 bonds (distance) P-C4' energy: -54.442 flat angles C4'-P-C4' energy: -59.179 flat angles P-C4'-P energy: -46.606 tors. eta vs tors. theta energy: -76.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -761.527347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.527347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.527347 (E_RNA) where: Base-Base interactions energy: -482.578 where: short stacking energy: -220.910 Base-Backbone interact. energy: -0.820 local terms energy: -278.128783 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -61.867 flat angles C4'-P-C4' energy: -58.347 flat angles P-C4'-P energy: -43.792 tors. eta vs tors. theta energy: -63.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -690.953607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.953607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.953607 (E_RNA) where: Base-Base interactions energy: -432.628 where: short stacking energy: -202.404 Base-Backbone interact. energy: -0.881 local terms energy: -257.445091 where: bonds (distance) C4'-P energy: -48.675 bonds (distance) P-C4' energy: -67.489 flat angles C4'-P-C4' energy: -65.899 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -676.255358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.255358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.255358 (E_RNA) where: Base-Base interactions energy: -434.044 where: short stacking energy: -194.477 Base-Backbone interact. energy: -0.112 local terms energy: -242.099863 where: bonds (distance) C4'-P energy: -51.131 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -53.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -406.485390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.485390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.485390 (E_RNA) where: Base-Base interactions energy: -209.367 where: short stacking energy: -114.168 Base-Backbone interact. energy: -0.909 local terms energy: -196.208866 where: bonds (distance) C4'-P energy: -55.623 bonds (distance) P-C4' energy: -59.089 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -9.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -261.259843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.259843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.259843 (E_RNA) where: Base-Base interactions energy: -89.799 where: short stacking energy: -81.888 Base-Backbone interact. energy: -1.951 local terms energy: -169.510203 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: 5.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1120.986434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.986434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.986434 (E_RNA) where: Base-Base interactions energy: -780.741 where: short stacking energy: -333.579 Base-Backbone interact. energy: -2.042 local terms energy: -338.203404 where: bonds (distance) C4'-P energy: -58.398 bonds (distance) P-C4' energy: -62.904 flat angles C4'-P-C4' energy: -76.202 flat angles P-C4'-P energy: -43.968 tors. eta vs tors. theta energy: -96.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1080.929596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.929596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.929596 (E_RNA) where: Base-Base interactions energy: -746.796 where: short stacking energy: -311.455 Base-Backbone interact. energy: -2.067 local terms energy: -332.066684 where: bonds (distance) C4'-P energy: -54.529 bonds (distance) P-C4' energy: -61.987 flat angles C4'-P-C4' energy: -76.353 flat angles P-C4'-P energy: -57.104 tors. eta vs tors. theta energy: -82.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1082.169580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.169580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.169580 (E_RNA) where: Base-Base interactions energy: -748.908 where: short stacking energy: -339.716 Base-Backbone interact. energy: -0.536 local terms energy: -332.725373 where: bonds (distance) C4'-P energy: -59.050 bonds (distance) P-C4' energy: -58.084 flat angles C4'-P-C4' energy: -67.057 flat angles P-C4'-P energy: -46.065 tors. eta vs tors. theta energy: -102.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1000.023340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.023340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.023340 (E_RNA) where: Base-Base interactions energy: -697.722 where: short stacking energy: -307.347 Base-Backbone interact. energy: 4.229 local terms energy: -306.530357 where: bonds (distance) C4'-P energy: -55.743 bonds (distance) P-C4' energy: -65.871 flat angles C4'-P-C4' energy: -61.252 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -86.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -921.649570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.649570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.649570 (E_RNA) where: Base-Base interactions energy: -635.337 where: short stacking energy: -272.408 Base-Backbone interact. energy: -0.664 local terms energy: -285.648541 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -62.459 flat angles C4'-P-C4' energy: -62.779 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -78.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -771.481008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.481008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.481008 (E_RNA) where: Base-Base interactions energy: -478.037 where: short stacking energy: -238.616 Base-Backbone interact. energy: -0.664 local terms energy: -292.779752 where: bonds (distance) C4'-P energy: -57.623 bonds (distance) P-C4' energy: -67.118 flat angles C4'-P-C4' energy: -68.644 flat angles P-C4'-P energy: -43.032 tors. eta vs tors. theta energy: -56.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -681.337965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.337965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.337965 (E_RNA) where: Base-Base interactions energy: -413.971 where: short stacking energy: -205.656 Base-Backbone interact. energy: -1.254 local terms energy: -266.112981 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -62.668 flat angles C4'-P-C4' energy: -59.972 flat angles P-C4'-P energy: -40.398 tors. eta vs tors. theta energy: -54.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -707.262666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.262666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.262666 (E_RNA) where: Base-Base interactions energy: -446.706 where: short stacking energy: -204.947 Base-Backbone interact. energy: -1.208 local terms energy: -259.349007 where: bonds (distance) C4'-P energy: -57.350 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -59.426 flat angles P-C4'-P energy: -50.556 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -381.862204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.862204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.862204 (E_RNA) where: Base-Base interactions energy: -196.689 where: short stacking energy: -108.521 Base-Backbone interact. energy: -0.417 local terms energy: -184.756127 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -286.930352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.930352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.930352 (E_RNA) where: Base-Base interactions energy: -115.460 where: short stacking energy: -78.548 Base-Backbone interact. energy: 1.658 local terms energy: -173.128407 where: bonds (distance) C4'-P energy: -46.397 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -0.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1114.000087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.000087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.000087 (E_RNA) where: Base-Base interactions energy: -776.224 where: short stacking energy: -314.019 Base-Backbone interact. energy: -0.141 local terms energy: -337.635034 where: bonds (distance) C4'-P energy: -62.277 bonds (distance) P-C4' energy: -69.312 flat angles C4'-P-C4' energy: -65.179 flat angles P-C4'-P energy: -45.531 tors. eta vs tors. theta energy: -95.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1090.029061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.029061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.029061 (E_RNA) where: Base-Base interactions energy: -762.057 where: short stacking energy: -325.131 Base-Backbone interact. energy: -0.923 local terms energy: -327.048669 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -59.575 flat angles C4'-P-C4' energy: -73.663 flat angles P-C4'-P energy: -51.835 tors. eta vs tors. theta energy: -85.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1062.013471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.013471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.013471 (E_RNA) where: Base-Base interactions energy: -709.314 where: short stacking energy: -334.180 Base-Backbone interact. energy: -0.887 local terms energy: -351.812658 where: bonds (distance) C4'-P energy: -55.798 bonds (distance) P-C4' energy: -69.339 flat angles C4'-P-C4' energy: -72.294 flat angles P-C4'-P energy: -47.159 tors. eta vs tors. theta energy: -107.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1000.072256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.072256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.072256 (E_RNA) where: Base-Base interactions energy: -686.266 where: short stacking energy: -306.934 Base-Backbone interact. energy: 1.453 local terms energy: -315.259647 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -62.536 flat angles C4'-P-C4' energy: -65.458 flat angles P-C4'-P energy: -49.937 tors. eta vs tors. theta energy: -84.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -899.144748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.144748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.144748 (E_RNA) where: Base-Base interactions energy: -624.295 where: short stacking energy: -256.940 Base-Backbone interact. energy: -0.590 local terms energy: -274.259039 where: bonds (distance) C4'-P energy: -48.627 bonds (distance) P-C4' energy: -56.554 flat angles C4'-P-C4' energy: -56.796 flat angles P-C4'-P energy: -40.028 tors. eta vs tors. theta energy: -72.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -776.689995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.689995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.689995 (E_RNA) where: Base-Base interactions energy: -500.076 where: short stacking energy: -230.182 Base-Backbone interact. energy: 0.728 local terms energy: -277.342175 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -52.025 flat angles C4'-P-C4' energy: -66.157 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -69.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -663.982788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.982788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.982788 (E_RNA) where: Base-Base interactions energy: -401.929 where: short stacking energy: -207.072 Base-Backbone interact. energy: -2.221 local terms energy: -259.832720 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -65.201 flat angles C4'-P-C4' energy: -63.262 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -676.693278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.693278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.693278 (E_RNA) where: Base-Base interactions energy: -422.935 where: short stacking energy: -198.903 Base-Backbone interact. energy: -1.163 local terms energy: -252.595059 where: bonds (distance) C4'-P energy: -67.871 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -37.779 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -430.714235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.714235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.714235 (E_RNA) where: Base-Base interactions energy: -228.380 where: short stacking energy: -132.698 Base-Backbone interact. energy: 2.369 local terms energy: -204.702929 where: bonds (distance) C4'-P energy: -54.229 bonds (distance) P-C4' energy: -58.009 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -21.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -256.730650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.730650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.730650 (E_RNA) where: Base-Base interactions energy: -73.953 where: short stacking energy: -67.332 Base-Backbone interact. energy: -1.389 local terms energy: -181.388056 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -61.885 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -35.683 tors. eta vs tors. theta energy: 8.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1117.231539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.231539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.231539 (E_RNA) where: Base-Base interactions energy: -772.377 where: short stacking energy: -308.459 Base-Backbone interact. energy: -2.957 local terms energy: -341.897638 where: bonds (distance) C4'-P energy: -62.473 bonds (distance) P-C4' energy: -60.967 flat angles C4'-P-C4' energy: -71.423 flat angles P-C4'-P energy: -54.467 tors. eta vs tors. theta energy: -92.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1055.910545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.910545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.910545 (E_RNA) where: Base-Base interactions energy: -721.004 where: short stacking energy: -317.650 Base-Backbone interact. energy: 2.371 local terms energy: -337.277156 where: bonds (distance) C4'-P energy: -61.341 bonds (distance) P-C4' energy: -65.373 flat angles C4'-P-C4' energy: -71.241 flat angles P-C4'-P energy: -48.286 tors. eta vs tors. theta energy: -91.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1073.324885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.324885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.324885 (E_RNA) where: Base-Base interactions energy: -731.828 where: short stacking energy: -337.077 Base-Backbone interact. energy: -1.399 local terms energy: -340.098384 where: bonds (distance) C4'-P energy: -61.039 bonds (distance) P-C4' energy: -59.190 flat angles C4'-P-C4' energy: -68.856 flat angles P-C4'-P energy: -43.683 tors. eta vs tors. theta energy: -107.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1011.175005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.175005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.175005 (E_RNA) where: Base-Base interactions energy: -685.162 where: short stacking energy: -280.093 Base-Backbone interact. energy: -0.180 local terms energy: -325.833748 where: bonds (distance) C4'-P energy: -57.446 bonds (distance) P-C4' energy: -69.137 flat angles C4'-P-C4' energy: -72.392 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -86.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -915.416011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.416011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.416011 (E_RNA) where: Base-Base interactions energy: -594.921 where: short stacking energy: -256.559 Base-Backbone interact. energy: -0.757 local terms energy: -319.738300 where: bonds (distance) C4'-P energy: -66.117 bonds (distance) P-C4' energy: -69.520 flat angles C4'-P-C4' energy: -64.707 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -83.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -765.608052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.608052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.608052 (E_RNA) where: Base-Base interactions energy: -489.431 where: short stacking energy: -229.151 Base-Backbone interact. energy: -0.535 local terms energy: -275.641918 where: bonds (distance) C4'-P energy: -52.943 bonds (distance) P-C4' energy: -54.458 flat angles C4'-P-C4' energy: -64.037 flat angles P-C4'-P energy: -41.136 tors. eta vs tors. theta energy: -63.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -626.729009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.729009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.729009 (E_RNA) where: Base-Base interactions energy: -384.909 where: short stacking energy: -194.907 Base-Backbone interact. energy: -1.211 local terms energy: -240.609597 where: bonds (distance) C4'-P energy: -64.752 bonds (distance) P-C4' energy: -57.324 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -669.056872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.056872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.056872 (E_RNA) where: Base-Base interactions energy: -425.407 where: short stacking energy: -189.894 Base-Backbone interact. energy: -4.472 local terms energy: -239.178278 where: bonds (distance) C4'-P energy: -51.445 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -49.594 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -44.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -449.379629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.379629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.379629 (E_RNA) where: Base-Base interactions energy: -252.959 where: short stacking energy: -148.311 Base-Backbone interact. energy: 0.067 local terms energy: -196.487272 where: bonds (distance) C4'-P energy: -55.763 bonds (distance) P-C4' energy: -51.266 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -21.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -265.284185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.284185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.284185 (E_RNA) where: Base-Base interactions energy: -96.360 where: short stacking energy: -94.220 Base-Backbone interact. energy: 0.905 local terms energy: -169.829471 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -60.607 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -3.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1110.932768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.932768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.932768 (E_RNA) where: Base-Base interactions energy: -764.069 where: short stacking energy: -324.686 Base-Backbone interact. energy: -3.486 local terms energy: -343.377703 where: bonds (distance) C4'-P energy: -63.437 bonds (distance) P-C4' energy: -69.819 flat angles C4'-P-C4' energy: -74.954 flat angles P-C4'-P energy: -43.551 tors. eta vs tors. theta energy: -91.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1068.181174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.181174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.181174 (E_RNA) where: Base-Base interactions energy: -756.190 where: short stacking energy: -315.060 Base-Backbone interact. energy: -0.451 local terms energy: -311.540193 where: bonds (distance) C4'-P energy: -54.608 bonds (distance) P-C4' energy: -60.325 flat angles C4'-P-C4' energy: -69.371 flat angles P-C4'-P energy: -39.433 tors. eta vs tors. theta energy: -87.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1019.272207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.272207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.272207 (E_RNA) where: Base-Base interactions energy: -709.336 where: short stacking energy: -300.619 Base-Backbone interact. energy: -1.225 local terms energy: -308.711093 where: bonds (distance) C4'-P energy: -55.924 bonds (distance) P-C4' energy: -67.245 flat angles C4'-P-C4' energy: -62.322 flat angles P-C4'-P energy: -40.775 tors. eta vs tors. theta energy: -82.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1024.827093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.827093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.827093 (E_RNA) where: Base-Base interactions energy: -695.462 where: short stacking energy: -305.200 Base-Backbone interact. energy: 0.277 local terms energy: -329.642168 where: bonds (distance) C4'-P energy: -55.664 bonds (distance) P-C4' energy: -65.727 flat angles C4'-P-C4' energy: -62.599 flat angles P-C4'-P energy: -49.810 tors. eta vs tors. theta energy: -95.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -898.560518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.560518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.560518 (E_RNA) where: Base-Base interactions energy: -605.068 where: short stacking energy: -279.321 Base-Backbone interact. energy: -0.043 local terms energy: -293.449140 where: bonds (distance) C4'-P energy: -61.239 bonds (distance) P-C4' energy: -53.439 flat angles C4'-P-C4' energy: -62.903 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -81.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -752.296826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.296826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.296826 (E_RNA) where: Base-Base interactions energy: -480.428 where: short stacking energy: -240.117 Base-Backbone interact. energy: -1.951 local terms energy: -269.917422 where: bonds (distance) C4'-P energy: -51.605 bonds (distance) P-C4' energy: -64.182 flat angles C4'-P-C4' energy: -57.422 flat angles P-C4'-P energy: -41.538 tors. eta vs tors. theta energy: -55.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -698.865169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.865169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.865169 (E_RNA) where: Base-Base interactions energy: -462.611 where: short stacking energy: -234.955 Base-Backbone interact. energy: -0.682 local terms energy: -235.572404 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -63.673 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -598.793482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.793482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.793482 (E_RNA) where: Base-Base interactions energy: -355.461 where: short stacking energy: -170.058 Base-Backbone interact. energy: 2.125 local terms energy: -245.457334 where: bonds (distance) C4'-P energy: -61.992 bonds (distance) P-C4' energy: -55.688 flat angles C4'-P-C4' energy: -61.748 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -435.402507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.402507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.402507 (E_RNA) where: Base-Base interactions energy: -202.912 where: short stacking energy: -114.504 Base-Backbone interact. energy: 0.968 local terms energy: -233.458629 where: bonds (distance) C4'-P energy: -65.547 bonds (distance) P-C4' energy: -60.458 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -41.545 tors. eta vs tors. theta energy: -13.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -307.153078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.153078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.153078 (E_RNA) where: Base-Base interactions energy: -141.876 where: short stacking energy: -102.771 Base-Backbone interact. energy: -0.502 local terms energy: -164.774802 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: 7.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1097.666676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.666676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.666676 (E_RNA) where: Base-Base interactions energy: -752.666 where: short stacking energy: -333.193 Base-Backbone interact. energy: -0.010 local terms energy: -344.991013 where: bonds (distance) C4'-P energy: -66.407 bonds (distance) P-C4' energy: -54.122 flat angles C4'-P-C4' energy: -72.650 flat angles P-C4'-P energy: -49.807 tors. eta vs tors. theta energy: -102.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1062.264605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.264605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.264605 (E_RNA) where: Base-Base interactions energy: -723.977 where: short stacking energy: -309.225 Base-Backbone interact. energy: 0.102 local terms energy: -338.390320 where: bonds (distance) C4'-P energy: -63.174 bonds (distance) P-C4' energy: -66.945 flat angles C4'-P-C4' energy: -70.345 flat angles P-C4'-P energy: -48.706 tors. eta vs tors. theta energy: -89.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1015.239199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.239199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.239199 (E_RNA) where: Base-Base interactions energy: -685.837 where: short stacking energy: -307.177 Base-Backbone interact. energy: -4.048 local terms energy: -325.353727 where: bonds (distance) C4'-P energy: -68.402 bonds (distance) P-C4' energy: -58.638 flat angles C4'-P-C4' energy: -61.416 flat angles P-C4'-P energy: -49.274 tors. eta vs tors. theta energy: -87.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1041.021909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.021909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.021909 (E_RNA) where: Base-Base interactions energy: -709.851 where: short stacking energy: -326.935 Base-Backbone interact. energy: -1.007 local terms energy: -330.164021 where: bonds (distance) C4'-P energy: -58.633 bonds (distance) P-C4' energy: -57.934 flat angles C4'-P-C4' energy: -68.766 flat angles P-C4'-P energy: -43.075 tors. eta vs tors. theta energy: -101.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -886.258649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.258649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.258649 (E_RNA) where: Base-Base interactions energy: -588.810 where: short stacking energy: -284.541 Base-Backbone interact. energy: -0.813 local terms energy: -296.635873 where: bonds (distance) C4'-P energy: -59.802 bonds (distance) P-C4' energy: -54.158 flat angles C4'-P-C4' energy: -59.791 flat angles P-C4'-P energy: -42.961 tors. eta vs tors. theta energy: -79.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -754.912483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.912483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.912483 (E_RNA) where: Base-Base interactions energy: -488.780 where: short stacking energy: -217.345 Base-Backbone interact. energy: -1.025 local terms energy: -265.108095 where: bonds (distance) C4'-P energy: -51.855 bonds (distance) P-C4' energy: -63.328 flat angles C4'-P-C4' energy: -65.036 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -671.544127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.544127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.544127 (E_RNA) where: Base-Base interactions energy: -437.997 where: short stacking energy: -196.041 Base-Backbone interact. energy: 4.411 local terms energy: -237.958346 where: bonds (distance) C4'-P energy: -54.790 bonds (distance) P-C4' energy: -56.096 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -615.014446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.014446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.014446 (E_RNA) where: Base-Base interactions energy: -390.884 where: short stacking energy: -198.097 Base-Backbone interact. energy: -1.197 local terms energy: -222.932955 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -62.888 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -411.810306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.810306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.810306 (E_RNA) where: Base-Base interactions energy: -218.704 where: short stacking energy: -128.346 Base-Backbone interact. energy: -1.303 local terms energy: -191.803493 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -51.607 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -17.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -360.182477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.182477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.182477 (E_RNA) where: Base-Base interactions energy: -178.864 where: short stacking energy: -97.213 Base-Backbone interact. energy: -1.379 local terms energy: -179.939292 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -64.748 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: 6.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1108.426328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.426328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.426328 (E_RNA) where: Base-Base interactions energy: -764.012 where: short stacking energy: -318.545 Base-Backbone interact. energy: -2.416 local terms energy: -341.998455 where: bonds (distance) C4'-P energy: -68.648 bonds (distance) P-C4' energy: -68.213 flat angles C4'-P-C4' energy: -69.368 flat angles P-C4'-P energy: -44.382 tors. eta vs tors. theta energy: -91.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1047.262305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.262305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.262305 (E_RNA) where: Base-Base interactions energy: -719.817 where: short stacking energy: -312.368 Base-Backbone interact. energy: -1.782 local terms energy: -325.663789 where: bonds (distance) C4'-P energy: -64.953 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -72.961 flat angles P-C4'-P energy: -49.815 tors. eta vs tors. theta energy: -92.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1050.755112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.755112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.755112 (E_RNA) where: Base-Base interactions energy: -712.553 where: short stacking energy: -314.526 Base-Backbone interact. energy: -1.082 local terms energy: -337.120004 where: bonds (distance) C4'-P energy: -67.010 bonds (distance) P-C4' energy: -60.129 flat angles C4'-P-C4' energy: -62.420 flat angles P-C4'-P energy: -44.502 tors. eta vs tors. theta energy: -103.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -991.807822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.807822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.807822 (E_RNA) where: Base-Base interactions energy: -685.625 where: short stacking energy: -298.780 Base-Backbone interact. energy: -0.486 local terms energy: -305.697138 where: bonds (distance) C4'-P energy: -54.550 bonds (distance) P-C4' energy: -64.396 flat angles C4'-P-C4' energy: -63.302 flat angles P-C4'-P energy: -41.173 tors. eta vs tors. theta energy: -82.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -885.470384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.470384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.470384 (E_RNA) where: Base-Base interactions energy: -605.761 where: short stacking energy: -261.569 Base-Backbone interact. energy: -1.022 local terms energy: -278.687540 where: bonds (distance) C4'-P energy: -57.893 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -64.469 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -75.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -761.538550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.538550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.538550 (E_RNA) where: Base-Base interactions energy: -494.066 where: short stacking energy: -227.558 Base-Backbone interact. energy: 0.018 local terms energy: -267.490845 where: bonds (distance) C4'-P energy: -56.034 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -55.110 flat angles P-C4'-P energy: -44.493 tors. eta vs tors. theta energy: -58.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -613.819597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.819597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.819597 (E_RNA) where: Base-Base interactions energy: -363.351 where: short stacking energy: -166.269 Base-Backbone interact. energy: -0.711 local terms energy: -249.757671 where: bonds (distance) C4'-P energy: -68.038 bonds (distance) P-C4' energy: -72.243 flat angles C4'-P-C4' energy: -56.010 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -26.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -694.573760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.573760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.573760 (E_RNA) where: Base-Base interactions energy: -458.402 where: short stacking energy: -205.911 Base-Backbone interact. energy: -0.937 local terms energy: -235.235246 where: bonds (distance) C4'-P energy: -52.641 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -445.494706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.494706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.494706 (E_RNA) where: Base-Base interactions energy: -252.714 where: short stacking energy: -139.556 Base-Backbone interact. energy: 0.847 local terms energy: -193.627859 where: bonds (distance) C4'-P energy: -59.456 bonds (distance) P-C4' energy: -57.231 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -16.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -345.721756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.721756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.721756 (E_RNA) where: Base-Base interactions energy: -171.378 where: short stacking energy: -90.152 Base-Backbone interact. energy: 0.256 local terms energy: -174.599676 where: bonds (distance) C4'-P energy: -54.838 bonds (distance) P-C4' energy: -56.031 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: 2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1110.107751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.107751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.107751 (E_RNA) where: Base-Base interactions energy: -758.902 where: short stacking energy: -327.098 Base-Backbone interact. energy: 3.436 local terms energy: -354.641794 where: bonds (distance) C4'-P energy: -61.711 bonds (distance) P-C4' energy: -69.961 flat angles C4'-P-C4' energy: -73.171 flat angles P-C4'-P energy: -51.448 tors. eta vs tors. theta energy: -98.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1085.499662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.499662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.499662 (E_RNA) where: Base-Base interactions energy: -745.364 where: short stacking energy: -344.497 Base-Backbone interact. energy: -1.477 local terms energy: -338.658907 where: bonds (distance) C4'-P energy: -58.809 bonds (distance) P-C4' energy: -56.491 flat angles C4'-P-C4' energy: -69.818 flat angles P-C4'-P energy: -46.300 tors. eta vs tors. theta energy: -107.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1009.855643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.855643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.855643 (E_RNA) where: Base-Base interactions energy: -688.499 where: short stacking energy: -278.872 Base-Backbone interact. energy: 1.404 local terms energy: -322.760766 where: bonds (distance) C4'-P energy: -60.791 bonds (distance) P-C4' energy: -63.408 flat angles C4'-P-C4' energy: -70.044 flat angles P-C4'-P energy: -54.212 tors. eta vs tors. theta energy: -74.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1001.009996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.009996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.009996 (E_RNA) where: Base-Base interactions energy: -685.461 where: short stacking energy: -306.395 Base-Backbone interact. energy: 0.926 local terms energy: -316.475149 where: bonds (distance) C4'-P energy: -58.375 bonds (distance) P-C4' energy: -58.710 flat angles C4'-P-C4' energy: -63.366 flat angles P-C4'-P energy: -42.907 tors. eta vs tors. theta energy: -93.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -885.453419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.453419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.453419 (E_RNA) where: Base-Base interactions energy: -591.994 where: short stacking energy: -268.321 Base-Backbone interact. energy: -0.638 local terms energy: -292.821482 where: bonds (distance) C4'-P energy: -59.720 bonds (distance) P-C4' energy: -60.607 flat angles C4'-P-C4' energy: -64.251 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -73.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -771.650305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.650305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.650305 (E_RNA) where: Base-Base interactions energy: -524.066 where: short stacking energy: -236.235 Base-Backbone interact. energy: -2.089 local terms energy: -245.495609 where: bonds (distance) C4'-P energy: -53.954 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -61.358 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -631.205771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.205771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.205771 (E_RNA) where: Base-Base interactions energy: -380.233 where: short stacking energy: -190.570 Base-Backbone interact. energy: -0.201 local terms energy: -250.771122 where: bonds (distance) C4'-P energy: -52.759 bonds (distance) P-C4' energy: -56.694 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -48.158 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -677.064922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.064922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.064922 (E_RNA) where: Base-Base interactions energy: -433.483 where: short stacking energy: -192.840 Base-Backbone interact. energy: 0.351 local terms energy: -243.932628 where: bonds (distance) C4'-P energy: -54.490 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -58.986 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -454.999250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.999250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.999250 (E_RNA) where: Base-Base interactions energy: -240.951 where: short stacking energy: -128.955 Base-Backbone interact. energy: -1.296 local terms energy: -212.751786 where: bonds (distance) C4'-P energy: -51.215 bonds (distance) P-C4' energy: -63.775 flat angles C4'-P-C4' energy: -56.207 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -15.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -268.030316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.030316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.030316 (E_RNA) where: Base-Base interactions energy: -95.600 where: short stacking energy: -58.072 Base-Backbone interact. energy: 0.040 local terms energy: -172.470178 where: bonds (distance) C4'-P energy: -51.388 bonds (distance) P-C4' energy: -54.773 flat angles C4'-P-C4' energy: -58.984 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: 11.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1110.480326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.480326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.480326 (E_RNA) where: Base-Base interactions energy: -763.048 where: short stacking energy: -326.075 Base-Backbone interact. energy: -1.381 local terms energy: -346.051062 where: bonds (distance) C4'-P energy: -62.429 bonds (distance) P-C4' energy: -70.021 flat angles C4'-P-C4' energy: -71.373 flat angles P-C4'-P energy: -46.015 tors. eta vs tors. theta energy: -96.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1096.398389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.398389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.398389 (E_RNA) where: Base-Base interactions energy: -735.027 where: short stacking energy: -342.686 Base-Backbone interact. energy: -1.017 local terms energy: -360.354352 where: bonds (distance) C4'-P energy: -70.362 bonds (distance) P-C4' energy: -66.907 flat angles C4'-P-C4' energy: -66.626 flat angles P-C4'-P energy: -51.504 tors. eta vs tors. theta energy: -104.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1017.730144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.730144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.730144 (E_RNA) where: Base-Base interactions energy: -689.434 where: short stacking energy: -284.817 Base-Backbone interact. energy: -2.153 local terms energy: -326.142799 where: bonds (distance) C4'-P energy: -62.413 bonds (distance) P-C4' energy: -55.440 flat angles C4'-P-C4' energy: -65.600 flat angles P-C4'-P energy: -47.167 tors. eta vs tors. theta energy: -95.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -995.222475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.222475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.222475 (E_RNA) where: Base-Base interactions energy: -672.891 where: short stacking energy: -299.755 Base-Backbone interact. energy: -1.620 local terms energy: -320.711120 where: bonds (distance) C4'-P energy: -57.913 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -70.943 flat angles P-C4'-P energy: -55.171 tors. eta vs tors. theta energy: -88.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -890.676421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.676421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.676421 (E_RNA) where: Base-Base interactions energy: -603.764 where: short stacking energy: -263.633 Base-Backbone interact. energy: -1.642 local terms energy: -285.270431 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -55.048 flat angles C4'-P-C4' energy: -59.213 flat angles P-C4'-P energy: -41.185 tors. eta vs tors. theta energy: -85.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -727.871811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.871811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.871811 (E_RNA) where: Base-Base interactions energy: -462.809 where: short stacking energy: -196.317 Base-Backbone interact. energy: -0.021 local terms energy: -265.041370 where: bonds (distance) C4'-P energy: -61.093 bonds (distance) P-C4' energy: -54.637 flat angles C4'-P-C4' energy: -62.461 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -671.561278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.561278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.561278 (E_RNA) where: Base-Base interactions energy: -420.159 where: short stacking energy: -212.505 Base-Backbone interact. energy: 1.897 local terms energy: -253.299624 where: bonds (distance) C4'-P energy: -52.926 bonds (distance) P-C4' energy: -56.308 flat angles C4'-P-C4' energy: -58.081 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -606.633059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.633059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.633059 (E_RNA) where: Base-Base interactions energy: -390.574 where: short stacking energy: -190.193 Base-Backbone interact. energy: 0.090 local terms energy: -216.148763 where: bonds (distance) C4'-P energy: -49.733 bonds (distance) P-C4' energy: -56.429 flat angles C4'-P-C4' energy: -49.157 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -444.753873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.753873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.753873 (E_RNA) where: Base-Base interactions energy: -238.938 where: short stacking energy: -131.457 Base-Backbone interact. energy: -1.063 local terms energy: -204.752996 where: bonds (distance) C4'-P energy: -56.699 bonds (distance) P-C4' energy: -62.951 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -12.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -249.654962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.654962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.654962 (E_RNA) where: Base-Base interactions energy: -82.559 where: short stacking energy: -69.499 Base-Backbone interact. energy: -1.208 local terms energy: -165.888794 where: bonds (distance) C4'-P energy: -52.579 bonds (distance) P-C4' energy: -60.954 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: 5.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1093.313309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.313309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.313309 (E_RNA) where: Base-Base interactions energy: -760.049 where: short stacking energy: -308.012 Base-Backbone interact. energy: -0.758 local terms energy: -332.506210 where: bonds (distance) C4'-P energy: -63.759 bonds (distance) P-C4' energy: -70.070 flat angles C4'-P-C4' energy: -67.312 flat angles P-C4'-P energy: -50.568 tors. eta vs tors. theta energy: -80.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1082.219425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.219425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.219425 (E_RNA) where: Base-Base interactions energy: -720.842 where: short stacking energy: -318.819 Base-Backbone interact. energy: -1.685 local terms energy: -359.691847 where: bonds (distance) C4'-P energy: -65.706 bonds (distance) P-C4' energy: -69.858 flat angles C4'-P-C4' energy: -69.588 flat angles P-C4'-P energy: -49.404 tors. eta vs tors. theta energy: -105.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1017.146081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.146081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.146081 (E_RNA) where: Base-Base interactions energy: -687.900 where: short stacking energy: -292.792 Base-Backbone interact. energy: -1.251 local terms energy: -327.995762 where: bonds (distance) C4'-P energy: -63.672 bonds (distance) P-C4' energy: -62.893 flat angles C4'-P-C4' energy: -67.527 flat angles P-C4'-P energy: -48.211 tors. eta vs tors. theta energy: -85.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -921.786425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.786425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.786425 (E_RNA) where: Base-Base interactions energy: -605.100 where: short stacking energy: -278.941 Base-Backbone interact. energy: -1.146 local terms energy: -315.540734 where: bonds (distance) C4'-P energy: -54.205 bonds (distance) P-C4' energy: -63.314 flat angles C4'-P-C4' energy: -69.895 flat angles P-C4'-P energy: -35.561 tors. eta vs tors. theta energy: -92.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -974.955916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.955916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.955916 (E_RNA) where: Base-Base interactions energy: -677.403 where: short stacking energy: -294.294 Base-Backbone interact. energy: -0.943 local terms energy: -296.609974 where: bonds (distance) C4'-P energy: -58.629 bonds (distance) P-C4' energy: -55.286 flat angles C4'-P-C4' energy: -63.410 flat angles P-C4'-P energy: -41.807 tors. eta vs tors. theta energy: -77.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -730.803969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.803969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.803969 (E_RNA) where: Base-Base interactions energy: -458.702 where: short stacking energy: -216.843 Base-Backbone interact. energy: -1.997 local terms energy: -270.104287 where: bonds (distance) C4'-P energy: -58.447 bonds (distance) P-C4' energy: -57.321 flat angles C4'-P-C4' energy: -58.293 flat angles P-C4'-P energy: -46.250 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -709.986289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.986289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.986289 (E_RNA) where: Base-Base interactions energy: -449.768 where: short stacking energy: -205.521 Base-Backbone interact. energy: 1.806 local terms energy: -262.025060 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -69.517 flat angles P-C4'-P energy: -41.408 tors. eta vs tors. theta energy: -56.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -664.283868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.283868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.283868 (E_RNA) where: Base-Base interactions energy: -422.376 where: short stacking energy: -212.754 Base-Backbone interact. energy: 0.344 local terms energy: -242.251969 where: bonds (distance) C4'-P energy: -59.152 bonds (distance) P-C4' energy: -52.530 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -436.322691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.322691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.322691 (E_RNA) where: Base-Base interactions energy: -237.460 where: short stacking energy: -125.347 Base-Backbone interact. energy: 0.470 local terms energy: -199.332271 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -53.303 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -290.504954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.504954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.504954 (E_RNA) where: Base-Base interactions energy: -146.646 where: short stacking energy: -94.701 Base-Backbone interact. energy: 2.641 local terms energy: -146.500343 where: bonds (distance) C4'-P energy: -50.244 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -36.357 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: 2.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1079.891535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.891535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.891535 (E_RNA) where: Base-Base interactions energy: -734.723 where: short stacking energy: -311.662 Base-Backbone interact. energy: -4.521 local terms energy: -340.647030 where: bonds (distance) C4'-P energy: -68.305 bonds (distance) P-C4' energy: -64.086 flat angles C4'-P-C4' energy: -64.917 flat angles P-C4'-P energy: -57.123 tors. eta vs tors. theta energy: -86.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1077.502751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.502751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.502751 (E_RNA) where: Base-Base interactions energy: -731.991 where: short stacking energy: -322.926 Base-Backbone interact. energy: -0.670 local terms energy: -344.841205 where: bonds (distance) C4'-P energy: -57.110 bonds (distance) P-C4' energy: -66.581 flat angles C4'-P-C4' energy: -70.632 flat angles P-C4'-P energy: -44.479 tors. eta vs tors. theta energy: -106.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1011.115971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.115971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.115971 (E_RNA) where: Base-Base interactions energy: -683.224 where: short stacking energy: -297.510 Base-Backbone interact. energy: -0.002 local terms energy: -327.890037 where: bonds (distance) C4'-P energy: -52.676 bonds (distance) P-C4' energy: -64.659 flat angles C4'-P-C4' energy: -78.229 flat angles P-C4'-P energy: -48.401 tors. eta vs tors. theta energy: -83.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -914.677530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.677530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.677530 (E_RNA) where: Base-Base interactions energy: -616.414 where: short stacking energy: -272.235 Base-Backbone interact. energy: -0.079 local terms energy: -298.185234 where: bonds (distance) C4'-P energy: -57.362 bonds (distance) P-C4' energy: -60.126 flat angles C4'-P-C4' energy: -64.362 flat angles P-C4'-P energy: -38.519 tors. eta vs tors. theta energy: -77.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -949.206683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.206683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.206683 (E_RNA) where: Base-Base interactions energy: -678.077 where: short stacking energy: -287.197 Base-Backbone interact. energy: -1.453 local terms energy: -269.676883 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -54.663 flat angles C4'-P-C4' energy: -60.450 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -74.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -740.821124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.821124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.821124 (E_RNA) where: Base-Base interactions energy: -485.829 where: short stacking energy: -222.033 Base-Backbone interact. energy: -1.266 local terms energy: -253.725743 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -44.380 tors. eta vs tors. theta energy: -62.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -681.571207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.571207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.571207 (E_RNA) where: Base-Base interactions energy: -423.555 where: short stacking energy: -217.910 Base-Backbone interact. energy: 0.675 local terms energy: -258.691558 where: bonds (distance) C4'-P energy: -55.402 bonds (distance) P-C4' energy: -60.086 flat angles C4'-P-C4' energy: -58.146 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -54.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -626.670280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.670280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.670280 (E_RNA) where: Base-Base interactions energy: -372.702 where: short stacking energy: -184.774 Base-Backbone interact. energy: -0.378 local terms energy: -253.589709 where: bonds (distance) C4'-P energy: -56.943 bonds (distance) P-C4' energy: -63.261 flat angles C4'-P-C4' energy: -60.925 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -281.743158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.743158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.743158 (E_RNA) where: Base-Base interactions energy: -121.542 where: short stacking energy: -92.235 Base-Backbone interact. energy: 2.117 local terms energy: -162.318689 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -55.997 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: 1.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -411.067559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.067559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.067559 (E_RNA) where: Base-Base interactions energy: -226.386 where: short stacking energy: -122.674 Base-Backbone interact. energy: -0.386 local terms energy: -184.294888 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -58.667 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -21.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1101.420480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.420480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.420480 (E_RNA) where: Base-Base interactions energy: -754.573 where: short stacking energy: -316.196 Base-Backbone interact. energy: -1.930 local terms energy: -344.917798 where: bonds (distance) C4'-P energy: -62.253 bonds (distance) P-C4' energy: -64.826 flat angles C4'-P-C4' energy: -72.884 flat angles P-C4'-P energy: -53.286 tors. eta vs tors. theta energy: -91.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1088.138441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.138441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.138441 (E_RNA) where: Base-Base interactions energy: -747.698 where: short stacking energy: -320.088 Base-Backbone interact. energy: -4.374 local terms energy: -336.065718 where: bonds (distance) C4'-P energy: -51.040 bonds (distance) P-C4' energy: -57.974 flat angles C4'-P-C4' energy: -72.692 flat angles P-C4'-P energy: -58.778 tors. eta vs tors. theta energy: -95.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1002.303907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.303907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.303907 (E_RNA) where: Base-Base interactions energy: -689.521 where: short stacking energy: -287.256 Base-Backbone interact. energy: -1.159 local terms energy: -311.623900 where: bonds (distance) C4'-P energy: -56.670 bonds (distance) P-C4' energy: -64.780 flat angles C4'-P-C4' energy: -66.679 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -82.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1007.359036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.359036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.359036 (E_RNA) where: Base-Base interactions energy: -689.595 where: short stacking energy: -301.344 Base-Backbone interact. energy: -1.065 local terms energy: -316.698943 where: bonds (distance) C4'-P energy: -64.609 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -71.613 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -92.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -905.830586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.830586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.830586 (E_RNA) where: Base-Base interactions energy: -631.061 where: short stacking energy: -283.278 Base-Backbone interact. energy: -0.143 local terms energy: -274.626977 where: bonds (distance) C4'-P energy: -55.090 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -51.176 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -80.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -733.606108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.606108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.606108 (E_RNA) where: Base-Base interactions energy: -453.225 where: short stacking energy: -220.328 Base-Backbone interact. energy: -1.525 local terms energy: -278.855532 where: bonds (distance) C4'-P energy: -62.500 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -64.944 flat angles P-C4'-P energy: -44.172 tors. eta vs tors. theta energy: -58.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -683.005994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.005994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.005994 (E_RNA) where: Base-Base interactions energy: -436.080 where: short stacking energy: -222.566 Base-Backbone interact. energy: -0.048 local terms energy: -246.877944 where: bonds (distance) C4'-P energy: -60.403 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -41.175 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -674.965982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.965982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.965982 (E_RNA) where: Base-Base interactions energy: -434.980 where: short stacking energy: -203.431 Base-Backbone interact. energy: -2.327 local terms energy: -237.658806 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -50.613 flat angles C4'-P-C4' energy: -55.991 flat angles P-C4'-P energy: -42.071 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -345.148890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.148890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.148890 (E_RNA) where: Base-Base interactions energy: -164.967 where: short stacking energy: -101.866 Base-Backbone interact. energy: -1.884 local terms energy: -178.297342 where: bonds (distance) C4'-P energy: -52.934 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: 1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -423.094747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.094747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.094747 (E_RNA) where: Base-Base interactions energy: -226.070 where: short stacking energy: -122.265 Base-Backbone interact. energy: 2.131 local terms energy: -199.155631 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -57.265 flat angles C4'-P-C4' energy: -50.967 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -16.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1092.080881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.080881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.080881 (E_RNA) where: Base-Base interactions energy: -749.036 where: short stacking energy: -326.419 Base-Backbone interact. energy: 1.473 local terms energy: -344.517940 where: bonds (distance) C4'-P energy: -53.146 bonds (distance) P-C4' energy: -68.597 flat angles C4'-P-C4' energy: -75.128 flat angles P-C4'-P energy: -54.416 tors. eta vs tors. theta energy: -93.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1085.982905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.982905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.982905 (E_RNA) where: Base-Base interactions energy: -755.187 where: short stacking energy: -315.022 Base-Backbone interact. energy: -2.377 local terms energy: -328.419214 where: bonds (distance) C4'-P energy: -58.968 bonds (distance) P-C4' energy: -62.256 flat angles C4'-P-C4' energy: -67.344 flat angles P-C4'-P energy: -43.622 tors. eta vs tors. theta energy: -96.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1033.171940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.171940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.171940 (E_RNA) where: Base-Base interactions energy: -707.172 where: short stacking energy: -324.685 Base-Backbone interact. energy: -1.945 local terms energy: -324.055443 where: bonds (distance) C4'-P energy: -64.361 bonds (distance) P-C4' energy: -56.016 flat angles C4'-P-C4' energy: -61.950 flat angles P-C4'-P energy: -44.094 tors. eta vs tors. theta energy: -97.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -992.461699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.461699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.461699 (E_RNA) where: Base-Base interactions energy: -681.788 where: short stacking energy: -305.288 Base-Backbone interact. energy: -1.971 local terms energy: -308.702869 where: bonds (distance) C4'-P energy: -53.947 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -66.985 flat angles P-C4'-P energy: -46.267 tors. eta vs tors. theta energy: -92.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -917.527212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.527212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.527212 (E_RNA) where: Base-Base interactions energy: -605.619 where: short stacking energy: -266.976 Base-Backbone interact. energy: -2.319 local terms energy: -309.588551 where: bonds (distance) C4'-P energy: -52.128 bonds (distance) P-C4' energy: -62.294 flat angles C4'-P-C4' energy: -65.810 flat angles P-C4'-P energy: -45.550 tors. eta vs tors. theta energy: -83.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -754.519868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.519868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.519868 (E_RNA) where: Base-Base interactions energy: -460.594 where: short stacking energy: -227.148 Base-Backbone interact. energy: -0.707 local terms energy: -293.218844 where: bonds (distance) C4'-P energy: -63.429 bonds (distance) P-C4' energy: -63.457 flat angles C4'-P-C4' energy: -63.493 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -59.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -691.482481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.482481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.482481 (E_RNA) where: Base-Base interactions energy: -423.313 where: short stacking energy: -217.104 Base-Backbone interact. energy: -0.616 local terms energy: -267.553249 where: bonds (distance) C4'-P energy: -53.037 bonds (distance) P-C4' energy: -58.046 flat angles C4'-P-C4' energy: -57.765 flat angles P-C4'-P energy: -40.653 tors. eta vs tors. theta energy: -58.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -662.704492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.704492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.704492 (E_RNA) where: Base-Base interactions energy: -416.618 where: short stacking energy: -204.564 Base-Backbone interact. energy: -0.082 local terms energy: -246.004413 where: bonds (distance) C4'-P energy: -56.773 bonds (distance) P-C4' energy: -54.189 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -38.324 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -466.438049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.438049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.438049 (E_RNA) where: Base-Base interactions energy: -252.619 where: short stacking energy: -144.699 Base-Backbone interact. energy: -0.115 local terms energy: -213.703907 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -318.718593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.718593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.718593 (E_RNA) where: Base-Base interactions energy: -140.307 where: short stacking energy: -82.994 Base-Backbone interact. energy: -1.357 local terms energy: -177.054062 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -61.101 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: 3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1092.437797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.437797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.437797 (E_RNA) where: Base-Base interactions energy: -739.578 where: short stacking energy: -324.902 Base-Backbone interact. energy: -1.115 local terms energy: -351.744441 where: bonds (distance) C4'-P energy: -66.916 bonds (distance) P-C4' energy: -63.853 flat angles C4'-P-C4' energy: -74.210 flat angles P-C4'-P energy: -47.795 tors. eta vs tors. theta energy: -98.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1098.320720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.320720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.320720 (E_RNA) where: Base-Base interactions energy: -744.414 where: short stacking energy: -324.386 Base-Backbone interact. energy: 0.019 local terms energy: -353.925614 where: bonds (distance) C4'-P energy: -60.448 bonds (distance) P-C4' energy: -66.404 flat angles C4'-P-C4' energy: -69.534 flat angles P-C4'-P energy: -51.371 tors. eta vs tors. theta energy: -106.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1045.228981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.228981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.228981 (E_RNA) where: Base-Base interactions energy: -720.705 where: short stacking energy: -324.174 Base-Backbone interact. energy: -0.000 local terms energy: -324.523874 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -63.898 flat angles C4'-P-C4' energy: -66.105 flat angles P-C4'-P energy: -43.875 tors. eta vs tors. theta energy: -98.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -983.338063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.338063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.338063 (E_RNA) where: Base-Base interactions energy: -676.460 where: short stacking energy: -287.112 Base-Backbone interact. energy: -1.115 local terms energy: -305.763066 where: bonds (distance) C4'-P energy: -60.369 bonds (distance) P-C4' energy: -54.560 flat angles C4'-P-C4' energy: -58.659 flat angles P-C4'-P energy: -40.498 tors. eta vs tors. theta energy: -91.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -930.942627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.942627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.942627 (E_RNA) where: Base-Base interactions energy: -607.085 where: short stacking energy: -266.053 Base-Backbone interact. energy: 1.255 local terms energy: -325.112491 where: bonds (distance) C4'-P energy: -64.456 bonds (distance) P-C4' energy: -64.099 flat angles C4'-P-C4' energy: -73.413 flat angles P-C4'-P energy: -41.437 tors. eta vs tors. theta energy: -81.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -702.021692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.021692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.021692 (E_RNA) where: Base-Base interactions energy: -436.209 where: short stacking energy: -214.155 Base-Backbone interact. energy: -1.008 local terms energy: -264.804863 where: bonds (distance) C4'-P energy: -56.257 bonds (distance) P-C4' energy: -64.765 flat angles C4'-P-C4' energy: -62.256 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -54.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -728.368101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.368101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.368101 (E_RNA) where: Base-Base interactions energy: -464.617 where: short stacking energy: -220.037 Base-Backbone interact. energy: -0.347 local terms energy: -263.404775 where: bonds (distance) C4'-P energy: -55.342 bonds (distance) P-C4' energy: -57.782 flat angles C4'-P-C4' energy: -65.395 flat angles P-C4'-P energy: -38.742 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -631.113252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.113252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.113252 (E_RNA) where: Base-Base interactions energy: -406.926 where: short stacking energy: -194.718 Base-Backbone interact. energy: -0.642 local terms energy: -223.544943 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -56.980 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -36.239 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -490.627977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.627977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.627977 (E_RNA) where: Base-Base interactions energy: -278.724 where: short stacking energy: -142.378 Base-Backbone interact. energy: -0.270 local terms energy: -211.634073 where: bonds (distance) C4'-P energy: -56.545 bonds (distance) P-C4' energy: -62.002 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -23.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -278.532969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.532969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.532969 (E_RNA) where: Base-Base interactions energy: -90.229 where: short stacking energy: -82.213 Base-Backbone interact. energy: -0.784 local terms energy: -187.519833 where: bonds (distance) C4'-P energy: -54.829 bonds (distance) P-C4' energy: -61.060 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: 0.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1076.630692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.630692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.630692 (E_RNA) where: Base-Base interactions energy: -740.608 where: short stacking energy: -305.110 Base-Backbone interact. energy: -1.459 local terms energy: -334.563592 where: bonds (distance) C4'-P energy: -72.371 bonds (distance) P-C4' energy: -58.537 flat angles C4'-P-C4' energy: -69.036 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -90.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1097.807845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.807845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.807845 (E_RNA) where: Base-Base interactions energy: -744.451 where: short stacking energy: -336.975 Base-Backbone interact. energy: -0.832 local terms energy: -352.524624 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -59.248 flat angles C4'-P-C4' energy: -75.739 flat angles P-C4'-P energy: -55.845 tors. eta vs tors. theta energy: -108.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1042.272378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.272378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.272378 (E_RNA) where: Base-Base interactions energy: -695.492 where: short stacking energy: -294.297 Base-Backbone interact. energy: -2.040 local terms energy: -344.739761 where: bonds (distance) C4'-P energy: -68.262 bonds (distance) P-C4' energy: -68.145 flat angles C4'-P-C4' energy: -75.009 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -95.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -980.614262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.614262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.614262 (E_RNA) where: Base-Base interactions energy: -669.700 where: short stacking energy: -275.167 Base-Backbone interact. energy: 0.279 local terms energy: -311.193862 where: bonds (distance) C4'-P energy: -57.109 bonds (distance) P-C4' energy: -63.160 flat angles C4'-P-C4' energy: -61.447 flat angles P-C4'-P energy: -44.538 tors. eta vs tors. theta energy: -84.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -956.882462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.882462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.882462 (E_RNA) where: Base-Base interactions energy: -661.207 where: short stacking energy: -279.670 Base-Backbone interact. energy: -1.329 local terms energy: -294.346114 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -69.664 flat angles P-C4'-P energy: -41.612 tors. eta vs tors. theta energy: -83.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -716.425851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.425851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.425851 (E_RNA) where: Base-Base interactions energy: -459.646 where: short stacking energy: -243.742 Base-Backbone interact. energy: -1.179 local terms energy: -255.600120 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -61.345 flat angles P-C4'-P energy: -43.171 tors. eta vs tors. theta energy: -59.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -623.395189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.395189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.395189 (E_RNA) where: Base-Base interactions energy: -376.488 where: short stacking energy: -192.656 Base-Backbone interact. energy: 1.737 local terms energy: -248.643959 where: bonds (distance) C4'-P energy: -57.092 bonds (distance) P-C4' energy: -61.327 flat angles C4'-P-C4' energy: -56.131 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -687.138657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.138657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.138657 (E_RNA) where: Base-Base interactions energy: -455.388 where: short stacking energy: -214.772 Base-Backbone interact. energy: 0.181 local terms energy: -231.931743 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -61.524 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -491.012577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.012577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.012577 (E_RNA) where: Base-Base interactions energy: -259.809 where: short stacking energy: -131.889 Base-Backbone interact. energy: 3.785 local terms energy: -234.988231 where: bonds (distance) C4'-P energy: -52.902 bonds (distance) P-C4' energy: -58.106 flat angles C4'-P-C4' energy: -52.915 flat angles P-C4'-P energy: -42.876 tors. eta vs tors. theta energy: -28.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -281.173438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.173438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.173438 (E_RNA) where: Base-Base interactions energy: -88.459 where: short stacking energy: -76.026 Base-Backbone interact. energy: -0.178 local terms energy: -192.537229 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -63.794 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -0.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1099.535728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.535728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.535728 (E_RNA) where: Base-Base interactions energy: -744.264 where: short stacking energy: -328.722 Base-Backbone interact. energy: -1.970 local terms energy: -353.301672 where: bonds (distance) C4'-P energy: -61.334 bonds (distance) P-C4' energy: -78.481 flat angles C4'-P-C4' energy: -77.311 flat angles P-C4'-P energy: -44.125 tors. eta vs tors. theta energy: -92.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1083.982733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.982733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.982733 (E_RNA) where: Base-Base interactions energy: -738.765 where: short stacking energy: -340.648 Base-Backbone interact. energy: -0.845 local terms energy: -344.373012 where: bonds (distance) C4'-P energy: -60.995 bonds (distance) P-C4' energy: -59.149 flat angles C4'-P-C4' energy: -76.684 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -108.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1040.974125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.974125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.974125 (E_RNA) where: Base-Base interactions energy: -715.928 where: short stacking energy: -322.625 Base-Backbone interact. energy: 0.715 local terms energy: -325.761386 where: bonds (distance) C4'-P energy: -66.191 bonds (distance) P-C4' energy: -56.923 flat angles C4'-P-C4' energy: -64.053 flat angles P-C4'-P energy: -48.290 tors. eta vs tors. theta energy: -90.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -997.524659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.524659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.524659 (E_RNA) where: Base-Base interactions energy: -672.084 where: short stacking energy: -298.186 Base-Backbone interact. energy: 1.593 local terms energy: -327.033626 where: bonds (distance) C4'-P energy: -66.482 bonds (distance) P-C4' energy: -60.808 flat angles C4'-P-C4' energy: -66.802 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -91.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -927.133985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.133985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.133985 (E_RNA) where: Base-Base interactions energy: -628.705 where: short stacking energy: -287.085 Base-Backbone interact. energy: -0.334 local terms energy: -298.095406 where: bonds (distance) C4'-P energy: -54.836 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -64.328 flat angles P-C4'-P energy: -43.043 tors. eta vs tors. theta energy: -84.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -726.418139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.418139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.418139 (E_RNA) where: Base-Base interactions energy: -451.827 where: short stacking energy: -218.463 Base-Backbone interact. energy: -1.770 local terms energy: -272.820848 where: bonds (distance) C4'-P energy: -59.252 bonds (distance) P-C4' energy: -58.765 flat angles C4'-P-C4' energy: -65.589 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -53.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -636.266388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.266388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.266388 (E_RNA) where: Base-Base interactions energy: -404.816 where: short stacking energy: -190.826 Base-Backbone interact. energy: -3.095 local terms energy: -228.355149 where: bonds (distance) C4'-P energy: -63.503 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -55.050 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -654.806404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.806404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.806404 (E_RNA) where: Base-Base interactions energy: -429.154 where: short stacking energy: -198.690 Base-Backbone interact. energy: 0.361 local terms energy: -226.013483 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -58.301 flat angles C4'-P-C4' energy: -50.664 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -398.905757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.905757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.905757 (E_RNA) where: Base-Base interactions energy: -190.563 where: short stacking energy: -105.251 Base-Backbone interact. energy: -2.289 local terms energy: -206.053939 where: bonds (distance) C4'-P energy: -50.698 bonds (distance) P-C4' energy: -55.210 flat angles C4'-P-C4' energy: -57.637 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -7.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -306.723347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.723347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.723347 (E_RNA) where: Base-Base interactions energy: -137.207 where: short stacking energy: -83.211 Base-Backbone interact. energy: 0.535 local terms energy: -170.051422 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: 9.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1079.013030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.013030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.013030 (E_RNA) where: Base-Base interactions energy: -741.804 where: short stacking energy: -309.968 Base-Backbone interact. energy: -1.486 local terms energy: -335.722759 where: bonds (distance) C4'-P energy: -63.784 bonds (distance) P-C4' energy: -63.647 flat angles C4'-P-C4' energy: -76.626 flat angles P-C4'-P energy: -46.273 tors. eta vs tors. theta energy: -85.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1101.376699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.376699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.376699 (E_RNA) where: Base-Base interactions energy: -740.291 where: short stacking energy: -341.311 Base-Backbone interact. energy: -1.684 local terms energy: -359.402204 where: bonds (distance) C4'-P energy: -69.046 bonds (distance) P-C4' energy: -64.993 flat angles C4'-P-C4' energy: -70.679 flat angles P-C4'-P energy: -44.437 tors. eta vs tors. theta energy: -110.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1053.520930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.520930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.520930 (E_RNA) where: Base-Base interactions energy: -715.461 where: short stacking energy: -313.222 Base-Backbone interact. energy: -0.487 local terms energy: -337.573300 where: bonds (distance) C4'-P energy: -53.778 bonds (distance) P-C4' energy: -60.512 flat angles C4'-P-C4' energy: -79.713 flat angles P-C4'-P energy: -51.786 tors. eta vs tors. theta energy: -91.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1001.796689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.796689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.796689 (E_RNA) where: Base-Base interactions energy: -688.702 where: short stacking energy: -294.014 Base-Backbone interact. energy: -1.225 local terms energy: -311.869618 where: bonds (distance) C4'-P energy: -53.999 bonds (distance) P-C4' energy: -59.983 flat angles C4'-P-C4' energy: -73.241 flat angles P-C4'-P energy: -40.659 tors. eta vs tors. theta energy: -83.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -936.699703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.699703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.699703 (E_RNA) where: Base-Base interactions energy: -629.182 where: short stacking energy: -281.949 Base-Backbone interact. energy: -0.809 local terms energy: -306.708999 where: bonds (distance) C4'-P energy: -64.568 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -67.488 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -82.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -696.843886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.843886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.843886 (E_RNA) where: Base-Base interactions energy: -438.149 where: short stacking energy: -212.090 Base-Backbone interact. energy: 4.481 local terms energy: -263.176360 where: bonds (distance) C4'-P energy: -56.796 bonds (distance) P-C4' energy: -58.934 flat angles C4'-P-C4' energy: -60.151 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -54.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -694.384258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.384258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.384258 (E_RNA) where: Base-Base interactions energy: -441.147 where: short stacking energy: -191.815 Base-Backbone interact. energy: -0.916 local terms energy: -252.321097 where: bonds (distance) C4'-P energy: -50.905 bonds (distance) P-C4' energy: -65.601 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -595.781453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.781453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.781453 (E_RNA) where: Base-Base interactions energy: -349.629 where: short stacking energy: -173.135 Base-Backbone interact. energy: -0.552 local terms energy: -245.600330 where: bonds (distance) C4'-P energy: -55.611 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -55.434 flat angles P-C4'-P energy: -43.707 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -381.641565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.641565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.641565 (E_RNA) where: Base-Base interactions energy: -187.249 where: short stacking energy: -120.746 Base-Backbone interact. energy: 2.125 local terms energy: -196.517022 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -14.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -280.141059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.141059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.141059 (E_RNA) where: Base-Base interactions energy: -120.844 where: short stacking energy: -89.081 Base-Backbone interact. energy: -6.157 local terms energy: -153.140242 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: 7.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1108.808520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.808520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.808520 (E_RNA) where: Base-Base interactions energy: -771.573 where: short stacking energy: -323.557 Base-Backbone interact. energy: -1.365 local terms energy: -335.870997 where: bonds (distance) C4'-P energy: -66.315 bonds (distance) P-C4' energy: -61.947 flat angles C4'-P-C4' energy: -70.336 flat angles P-C4'-P energy: -47.055 tors. eta vs tors. theta energy: -90.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1082.627815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.627815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.627815 (E_RNA) where: Base-Base interactions energy: -735.402 where: short stacking energy: -340.047 Base-Backbone interact. energy: -0.835 local terms energy: -346.390702 where: bonds (distance) C4'-P energy: -54.985 bonds (distance) P-C4' energy: -69.886 flat angles C4'-P-C4' energy: -68.641 flat angles P-C4'-P energy: -47.995 tors. eta vs tors. theta energy: -104.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1035.420997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.420997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.420997 (E_RNA) where: Base-Base interactions energy: -727.231 where: short stacking energy: -313.765 Base-Backbone interact. energy: -0.602 local terms energy: -307.588033 where: bonds (distance) C4'-P energy: -51.988 bonds (distance) P-C4' energy: -57.312 flat angles C4'-P-C4' energy: -64.215 flat angles P-C4'-P energy: -42.838 tors. eta vs tors. theta energy: -91.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1010.411830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.411830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.411830 (E_RNA) where: Base-Base interactions energy: -696.938 where: short stacking energy: -289.835 Base-Backbone interact. energy: 0.540 local terms energy: -314.013837 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -54.138 flat angles C4'-P-C4' energy: -71.889 flat angles P-C4'-P energy: -49.946 tors. eta vs tors. theta energy: -89.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -924.848325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.848325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.848325 (E_RNA) where: Base-Base interactions energy: -619.310 where: short stacking energy: -273.776 Base-Backbone interact. energy: -4.706 local terms energy: -300.832974 where: bonds (distance) C4'-P energy: -59.614 bonds (distance) P-C4' energy: -55.879 flat angles C4'-P-C4' energy: -62.595 flat angles P-C4'-P energy: -42.557 tors. eta vs tors. theta energy: -80.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -747.185405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.185405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.185405 (E_RNA) where: Base-Base interactions energy: -483.525 where: short stacking energy: -234.249 Base-Backbone interact. energy: -0.402 local terms energy: -263.257597 where: bonds (distance) C4'-P energy: -52.283 bonds (distance) P-C4' energy: -56.750 flat angles C4'-P-C4' energy: -62.774 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -59.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -723.491143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.491143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.491143 (E_RNA) where: Base-Base interactions energy: -456.294 where: short stacking energy: -225.644 Base-Backbone interact. energy: -0.589 local terms energy: -266.608646 where: bonds (distance) C4'-P energy: -49.721 bonds (distance) P-C4' energy: -63.766 flat angles C4'-P-C4' energy: -64.459 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -55.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -607.044476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.044476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.044476 (E_RNA) where: Base-Base interactions energy: -353.870 where: short stacking energy: -185.698 Base-Backbone interact. energy: -0.474 local terms energy: -252.700794 where: bonds (distance) C4'-P energy: -56.740 bonds (distance) P-C4' energy: -55.085 flat angles C4'-P-C4' energy: -60.217 flat angles P-C4'-P energy: -36.080 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -394.001143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.001143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.001143 (E_RNA) where: Base-Base interactions energy: -221.119 where: short stacking energy: -109.971 Base-Backbone interact. energy: -0.466 local terms energy: -172.416133 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -50.846 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -11.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -262.050551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.050551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.050551 (E_RNA) where: Base-Base interactions energy: -102.757 where: short stacking energy: -90.168 Base-Backbone interact. energy: -2.275 local terms energy: -157.018099 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -60.535 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: 14.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1100.883413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.883413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.883413 (E_RNA) where: Base-Base interactions energy: -753.514 where: short stacking energy: -325.155 Base-Backbone interact. energy: -0.352 local terms energy: -347.018173 where: bonds (distance) C4'-P energy: -65.706 bonds (distance) P-C4' energy: -66.416 flat angles C4'-P-C4' energy: -68.063 flat angles P-C4'-P energy: -47.950 tors. eta vs tors. theta energy: -98.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1099.792446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.792446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.792446 (E_RNA) where: Base-Base interactions energy: -750.292 where: short stacking energy: -317.202 Base-Backbone interact. energy: -1.641 local terms energy: -347.859601 where: bonds (distance) C4'-P energy: -58.848 bonds (distance) P-C4' energy: -75.439 flat angles C4'-P-C4' energy: -77.235 flat angles P-C4'-P energy: -40.090 tors. eta vs tors. theta energy: -96.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1038.308135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.308135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.308135 (E_RNA) where: Base-Base interactions energy: -701.228 where: short stacking energy: -313.089 Base-Backbone interact. energy: -0.613 local terms energy: -336.467170 where: bonds (distance) C4'-P energy: -66.235 bonds (distance) P-C4' energy: -60.565 flat angles C4'-P-C4' energy: -66.395 flat angles P-C4'-P energy: -46.379 tors. eta vs tors. theta energy: -96.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1016.830598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.830598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.830598 (E_RNA) where: Base-Base interactions energy: -690.526 where: short stacking energy: -290.061 Base-Backbone interact. energy: -0.485 local terms energy: -325.818807 where: bonds (distance) C4'-P energy: -59.574 bonds (distance) P-C4' energy: -71.570 flat angles C4'-P-C4' energy: -65.595 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -92.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -934.812988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.812988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.812988 (E_RNA) where: Base-Base interactions energy: -622.156 where: short stacking energy: -265.977 Base-Backbone interact. energy: -0.502 local terms energy: -312.154834 where: bonds (distance) C4'-P energy: -55.042 bonds (distance) P-C4' energy: -64.311 flat angles C4'-P-C4' energy: -66.837 flat angles P-C4'-P energy: -47.522 tors. eta vs tors. theta energy: -78.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -738.091175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.091175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.091175 (E_RNA) where: Base-Base interactions energy: -471.447 where: short stacking energy: -215.434 Base-Backbone interact. energy: -0.444 local terms energy: -266.200071 where: bonds (distance) C4'-P energy: -54.338 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -58.745 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -66.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -747.766265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.766265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.766265 (E_RNA) where: Base-Base interactions energy: -466.896 where: short stacking energy: -230.677 Base-Backbone interact. energy: -1.324 local terms energy: -279.546504 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -72.178 flat angles C4'-P-C4' energy: -60.986 flat angles P-C4'-P energy: -43.371 tors. eta vs tors. theta energy: -62.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -615.037704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.037704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.037704 (E_RNA) where: Base-Base interactions energy: -370.859 where: short stacking energy: -173.025 Base-Backbone interact. energy: -0.299 local terms energy: -243.879977 where: bonds (distance) C4'-P energy: -58.174 bonds (distance) P-C4' energy: -65.573 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -39.297 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -411.324906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.324906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.324906 (E_RNA) where: Base-Base interactions energy: -212.136 where: short stacking energy: -114.891 Base-Backbone interact. energy: -1.004 local terms energy: -198.185491 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -62.059 flat angles C4'-P-C4' energy: -55.986 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -2.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -270.464518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.464518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.464518 (E_RNA) where: Base-Base interactions energy: -94.687 where: short stacking energy: -86.134 Base-Backbone interact. energy: 0.295 local terms energy: -176.072530 where: bonds (distance) C4'-P energy: -52.555 bonds (distance) P-C4' energy: -57.670 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: 4.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1103.750901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.750901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.750901 (E_RNA) where: Base-Base interactions energy: -752.508 where: short stacking energy: -329.277 Base-Backbone interact. energy: -2.468 local terms energy: -348.775126 where: bonds (distance) C4'-P energy: -62.162 bonds (distance) P-C4' energy: -67.818 flat angles C4'-P-C4' energy: -68.490 flat angles P-C4'-P energy: -47.241 tors. eta vs tors. theta energy: -103.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1092.401518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.401518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.401518 (E_RNA) where: Base-Base interactions energy: -754.851 where: short stacking energy: -319.735 Base-Backbone interact. energy: -0.736 local terms energy: -336.814848 where: bonds (distance) C4'-P energy: -69.249 bonds (distance) P-C4' energy: -62.247 flat angles C4'-P-C4' energy: -67.996 flat angles P-C4'-P energy: -42.784 tors. eta vs tors. theta energy: -94.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1049.277440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.277440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.277440 (E_RNA) where: Base-Base interactions energy: -700.388 where: short stacking energy: -319.573 Base-Backbone interact. energy: -0.997 local terms energy: -347.892367 where: bonds (distance) C4'-P energy: -58.630 bonds (distance) P-C4' energy: -65.469 flat angles C4'-P-C4' energy: -76.707 flat angles P-C4'-P energy: -48.624 tors. eta vs tors. theta energy: -98.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -958.883180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.883180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.883180 (E_RNA) where: Base-Base interactions energy: -678.024 where: short stacking energy: -289.135 Base-Backbone interact. energy: 1.623 local terms energy: -282.482417 where: bonds (distance) C4'-P energy: -58.651 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -63.698 flat angles P-C4'-P energy: -47.629 tors. eta vs tors. theta energy: -74.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -940.849309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.849309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.849309 (E_RNA) where: Base-Base interactions energy: -631.802 where: short stacking energy: -293.665 Base-Backbone interact. energy: -0.816 local terms energy: -308.231825 where: bonds (distance) C4'-P energy: -56.117 bonds (distance) P-C4' energy: -59.301 flat angles C4'-P-C4' energy: -69.903 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -83.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -753.429610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.429610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.429610 (E_RNA) where: Base-Base interactions energy: -495.865 where: short stacking energy: -235.329 Base-Backbone interact. energy: -1.232 local terms energy: -256.332219 where: bonds (distance) C4'-P energy: -56.926 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -60.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -723.828051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.828051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.828051 (E_RNA) where: Base-Base interactions energy: -459.732 where: short stacking energy: -209.155 Base-Backbone interact. energy: -1.678 local terms energy: -262.418222 where: bonds (distance) C4'-P energy: -57.018 bonds (distance) P-C4' energy: -64.052 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -53.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -663.445823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.445823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.445823 (E_RNA) where: Base-Base interactions energy: -405.748 where: short stacking energy: -198.353 Base-Backbone interact. energy: -1.157 local terms energy: -256.540362 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -63.552 flat angles P-C4'-P energy: -41.595 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -433.579511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.579511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.579511 (E_RNA) where: Base-Base interactions energy: -235.212 where: short stacking energy: -139.219 Base-Backbone interact. energy: 0.551 local terms energy: -198.918003 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -20.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -267.300715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.300715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.300715 (E_RNA) where: Base-Base interactions energy: -86.015 where: short stacking energy: -71.936 Base-Backbone interact. energy: -1.295 local terms energy: -179.990664 where: bonds (distance) C4'-P energy: -55.770 bonds (distance) P-C4' energy: -61.253 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: 5.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1105.223833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.223833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.223833 (E_RNA) where: Base-Base interactions energy: -760.334 where: short stacking energy: -342.682 Base-Backbone interact. energy: 0.589 local terms energy: -345.478932 where: bonds (distance) C4'-P energy: -49.498 bonds (distance) P-C4' energy: -66.280 flat angles C4'-P-C4' energy: -72.789 flat angles P-C4'-P energy: -48.170 tors. eta vs tors. theta energy: -108.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1070.638430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.638430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.638430 (E_RNA) where: Base-Base interactions energy: -737.951 where: short stacking energy: -314.447 Base-Backbone interact. energy: -1.670 local terms energy: -331.017517 where: bonds (distance) C4'-P energy: -60.829 bonds (distance) P-C4' energy: -59.631 flat angles C4'-P-C4' energy: -73.017 flat angles P-C4'-P energy: -46.250 tors. eta vs tors. theta energy: -91.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1016.499864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.499864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.499864 (E_RNA) where: Base-Base interactions energy: -689.819 where: short stacking energy: -302.298 Base-Backbone interact. energy: 2.138 local terms energy: -328.818215 where: bonds (distance) C4'-P energy: -65.755 bonds (distance) P-C4' energy: -67.238 flat angles C4'-P-C4' energy: -60.548 flat angles P-C4'-P energy: -48.823 tors. eta vs tors. theta energy: -86.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -993.512456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.512456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.512456 (E_RNA) where: Base-Base interactions energy: -676.964 where: short stacking energy: -283.156 Base-Backbone interact. energy: -1.124 local terms energy: -315.424577 where: bonds (distance) C4'-P energy: -60.347 bonds (distance) P-C4' energy: -54.442 flat angles C4'-P-C4' energy: -73.580 flat angles P-C4'-P energy: -46.952 tors. eta vs tors. theta energy: -80.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -910.708070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.708070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.708070 (E_RNA) where: Base-Base interactions energy: -633.596 where: short stacking energy: -284.020 Base-Backbone interact. energy: -1.230 local terms energy: -275.881694 where: bonds (distance) C4'-P energy: -53.694 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -38.797 tors. eta vs tors. theta energy: -76.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -752.842974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.842974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.842974 (E_RNA) where: Base-Base interactions energy: -491.717 where: short stacking energy: -218.474 Base-Backbone interact. energy: -0.846 local terms energy: -260.280031 where: bonds (distance) C4'-P energy: -56.235 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -58.689 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -55.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -675.701185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.701185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.701185 (E_RNA) where: Base-Base interactions energy: -422.760 where: short stacking energy: -204.816 Base-Backbone interact. energy: -1.097 local terms energy: -251.843921 where: bonds (distance) C4'-P energy: -53.970 bonds (distance) P-C4' energy: -56.737 flat angles C4'-P-C4' energy: -55.483 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -704.035125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.035125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.035125 (E_RNA) where: Base-Base interactions energy: -447.800 where: short stacking energy: -201.546 Base-Backbone interact. energy: -0.390 local terms energy: -255.844779 where: bonds (distance) C4'-P energy: -52.528 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -56.193 flat angles P-C4'-P energy: -43.715 tors. eta vs tors. theta energy: -53.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -435.935546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.935546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.935546 (E_RNA) where: Base-Base interactions energy: -221.433 where: short stacking energy: -119.160 Base-Backbone interact. energy: -0.785 local terms energy: -213.717657 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -59.102 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -265.371751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.371751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.371751 (E_RNA) where: Base-Base interactions energy: -92.141 where: short stacking energy: -85.263 Base-Backbone interact. energy: -0.533 local terms energy: -172.697788 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -56.473 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -3.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1107.177158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.177158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.177158 (E_RNA) where: Base-Base interactions energy: -753.145 where: short stacking energy: -338.118 Base-Backbone interact. energy: -0.181 local terms energy: -353.850250 where: bonds (distance) C4'-P energy: -63.625 bonds (distance) P-C4' energy: -67.125 flat angles C4'-P-C4' energy: -75.432 flat angles P-C4'-P energy: -44.955 tors. eta vs tors. theta energy: -102.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1083.076033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.076033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.076033 (E_RNA) where: Base-Base interactions energy: -757.592 where: short stacking energy: -310.649 Base-Backbone interact. energy: 1.531 local terms energy: -327.015149 where: bonds (distance) C4'-P energy: -62.328 bonds (distance) P-C4' energy: -61.944 flat angles C4'-P-C4' energy: -71.850 flat angles P-C4'-P energy: -39.755 tors. eta vs tors. theta energy: -91.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1021.979712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.979712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.979712 (E_RNA) where: Base-Base interactions energy: -704.020 where: short stacking energy: -317.213 Base-Backbone interact. energy: -0.371 local terms energy: -317.589404 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -55.772 flat angles C4'-P-C4' energy: -69.161 flat angles P-C4'-P energy: -46.213 tors. eta vs tors. theta energy: -94.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -998.214155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.214155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.214155 (E_RNA) where: Base-Base interactions energy: -676.489 where: short stacking energy: -283.349 Base-Backbone interact. energy: -2.526 local terms energy: -319.200076 where: bonds (distance) C4'-P energy: -58.272 bonds (distance) P-C4' energy: -59.696 flat angles C4'-P-C4' energy: -73.596 flat angles P-C4'-P energy: -48.388 tors. eta vs tors. theta energy: -79.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -948.180052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.180052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.180052 (E_RNA) where: Base-Base interactions energy: -633.278 where: short stacking energy: -287.922 Base-Backbone interact. energy: 0.531 local terms energy: -315.433233 where: bonds (distance) C4'-P energy: -54.575 bonds (distance) P-C4' energy: -63.353 flat angles C4'-P-C4' energy: -63.073 flat angles P-C4'-P energy: -50.969 tors. eta vs tors. theta energy: -83.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -769.695158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.695158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.695158 (E_RNA) where: Base-Base interactions energy: -494.732 where: short stacking energy: -240.826 Base-Backbone interact. energy: -1.129 local terms energy: -273.834435 where: bonds (distance) C4'-P energy: -56.205 bonds (distance) P-C4' energy: -50.401 flat angles C4'-P-C4' energy: -65.650 flat angles P-C4'-P energy: -43.712 tors. eta vs tors. theta energy: -57.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -664.791684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.791684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.791684 (E_RNA) where: Base-Base interactions energy: -412.888 where: short stacking energy: -205.367 Base-Backbone interact. energy: -0.200 local terms energy: -251.703684 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -57.237 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -686.049970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.049970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.049970 (E_RNA) where: Base-Base interactions energy: -441.217 where: short stacking energy: -212.017 Base-Backbone interact. energy: 2.822 local terms energy: -247.654995 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -58.124 flat angles C4'-P-C4' energy: -62.606 flat angles P-C4'-P energy: -42.667 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -431.932743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.932743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.932743 (E_RNA) where: Base-Base interactions energy: -230.821 where: short stacking energy: -110.212 Base-Backbone interact. energy: -1.657 local terms energy: -199.455244 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -57.354 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -286.831892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.831892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.831892 (E_RNA) where: Base-Base interactions energy: -112.849 where: short stacking energy: -76.925 Base-Backbone interact. energy: 1.022 local terms energy: -175.004669 where: bonds (distance) C4'-P energy: -53.071 bonds (distance) P-C4' energy: -57.584 flat angles C4'-P-C4' energy: -51.503 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: 15.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1109.422341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.422341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.422341 (E_RNA) where: Base-Base interactions energy: -758.672 where: short stacking energy: -356.205 Base-Backbone interact. energy: -1.429 local terms energy: -349.320945 where: bonds (distance) C4'-P energy: -58.312 bonds (distance) P-C4' energy: -65.491 flat angles C4'-P-C4' energy: -72.806 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -108.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1083.076693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.076693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.076693 (E_RNA) where: Base-Base interactions energy: -756.267 where: short stacking energy: -312.056 Base-Backbone interact. energy: 0.190 local terms energy: -326.999875 where: bonds (distance) C4'-P energy: -61.547 bonds (distance) P-C4' energy: -67.212 flat angles C4'-P-C4' energy: -68.675 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -89.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1022.529144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.529144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.529144 (E_RNA) where: Base-Base interactions energy: -699.086 where: short stacking energy: -303.952 Base-Backbone interact. energy: -1.028 local terms energy: -322.414310 where: bonds (distance) C4'-P energy: -58.314 bonds (distance) P-C4' energy: -63.963 flat angles C4'-P-C4' energy: -59.710 flat angles P-C4'-P energy: -53.028 tors. eta vs tors. theta energy: -87.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -996.782647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.782647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.782647 (E_RNA) where: Base-Base interactions energy: -681.832 where: short stacking energy: -270.281 Base-Backbone interact. energy: 1.419 local terms energy: -316.370121 where: bonds (distance) C4'-P energy: -61.867 bonds (distance) P-C4' energy: -63.608 flat angles C4'-P-C4' energy: -70.156 flat angles P-C4'-P energy: -42.127 tors. eta vs tors. theta energy: -78.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -940.709720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.709720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.709720 (E_RNA) where: Base-Base interactions energy: -642.072 where: short stacking energy: -274.189 Base-Backbone interact. energy: -0.716 local terms energy: -297.921806 where: bonds (distance) C4'-P energy: -53.955 bonds (distance) P-C4' energy: -64.901 flat angles C4'-P-C4' energy: -65.969 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -77.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -783.657916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.657916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.657916 (E_RNA) where: Base-Base interactions energy: -498.162 where: short stacking energy: -241.960 Base-Backbone interact. energy: -3.254 local terms energy: -282.242292 where: bonds (distance) C4'-P energy: -58.446 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -68.413 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -70.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -684.025101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.025101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.025101 (E_RNA) where: Base-Base interactions energy: -449.710 where: short stacking energy: -193.549 Base-Backbone interact. energy: -1.354 local terms energy: -232.961285 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -47.627 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -686.853418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.853418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.853418 (E_RNA) where: Base-Base interactions energy: -419.003 where: short stacking energy: -194.186 Base-Backbone interact. energy: 2.329 local terms energy: -270.179531 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -63.593 flat angles C4'-P-C4' energy: -61.865 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -53.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -426.947330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.947330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.947330 (E_RNA) where: Base-Base interactions energy: -233.188 where: short stacking energy: -126.801 Base-Backbone interact. energy: -1.902 local terms energy: -191.856810 where: bonds (distance) C4'-P energy: -53.129 bonds (distance) P-C4' energy: -65.530 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -6.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -271.564474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.564474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.564474 (E_RNA) where: Base-Base interactions energy: -93.146 where: short stacking energy: -70.759 Base-Backbone interact. energy: -1.598 local terms energy: -176.820960 where: bonds (distance) C4'-P energy: -53.183 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -52.909 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: 5.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1112.371989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.371989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.371989 (E_RNA) where: Base-Base interactions energy: -763.254 where: short stacking energy: -347.721 Base-Backbone interact. energy: -1.034 local terms energy: -348.083693 where: bonds (distance) C4'-P energy: -58.643 bonds (distance) P-C4' energy: -60.243 flat angles C4'-P-C4' energy: -70.853 flat angles P-C4'-P energy: -49.537 tors. eta vs tors. theta energy: -108.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1090.051751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.051751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.051751 (E_RNA) where: Base-Base interactions energy: -762.051 where: short stacking energy: -305.345 Base-Backbone interact. energy: -0.568 local terms energy: -327.431982 where: bonds (distance) C4'-P energy: -55.255 bonds (distance) P-C4' energy: -65.452 flat angles C4'-P-C4' energy: -73.596 flat angles P-C4'-P energy: -43.213 tors. eta vs tors. theta energy: -89.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1022.311690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.311690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.311690 (E_RNA) where: Base-Base interactions energy: -683.363 where: short stacking energy: -300.417 Base-Backbone interact. energy: 2.513 local terms energy: -341.462189 where: bonds (distance) C4'-P energy: -65.293 bonds (distance) P-C4' energy: -63.900 flat angles C4'-P-C4' energy: -76.841 flat angles P-C4'-P energy: -50.168 tors. eta vs tors. theta energy: -85.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1022.336878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.336878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.336878 (E_RNA) where: Base-Base interactions energy: -710.514 where: short stacking energy: -304.974 Base-Backbone interact. energy: -1.202 local terms energy: -310.620744 where: bonds (distance) C4'-P energy: -48.288 bonds (distance) P-C4' energy: -60.214 flat angles C4'-P-C4' energy: -64.254 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -98.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -910.773900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.773900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.773900 (E_RNA) where: Base-Base interactions energy: -619.525 where: short stacking energy: -257.612 Base-Backbone interact. energy: 4.515 local terms energy: -295.763095 where: bonds (distance) C4'-P energy: -55.854 bonds (distance) P-C4' energy: -62.163 flat angles C4'-P-C4' energy: -61.710 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -77.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -751.093747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.093747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.093747 (E_RNA) where: Base-Base interactions energy: -492.112 where: short stacking energy: -227.052 Base-Backbone interact. energy: 0.393 local terms energy: -259.373818 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -52.987 flat angles C4'-P-C4' energy: -62.379 flat angles P-C4'-P energy: -49.201 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -687.051524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.051524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.051524 (E_RNA) where: Base-Base interactions energy: -418.013 where: short stacking energy: -206.225 Base-Backbone interact. energy: -0.582 local terms energy: -268.456825 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -66.280 flat angles C4'-P-C4' energy: -56.131 flat angles P-C4'-P energy: -43.164 tors. eta vs tors. theta energy: -55.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -637.582135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.582135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.582135 (E_RNA) where: Base-Base interactions energy: -403.548 where: short stacking energy: -186.241 Base-Backbone interact. energy: 0.194 local terms energy: -234.227892 where: bonds (distance) C4'-P energy: -54.937 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -63.160 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -42.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -402.770028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.770028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.770028 (E_RNA) where: Base-Base interactions energy: -206.441 where: short stacking energy: -111.301 Base-Backbone interact. energy: -0.381 local terms energy: -195.947756 where: bonds (distance) C4'-P energy: -57.235 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -5.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -254.271287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.271287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.271287 (E_RNA) where: Base-Base interactions energy: -95.031 where: short stacking energy: -87.083 Base-Backbone interact. energy: -1.466 local terms energy: -157.774459 where: bonds (distance) C4'-P energy: -59.902 bonds (distance) P-C4' energy: -61.947 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: 13.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1114.877162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.877162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.877162 (E_RNA) where: Base-Base interactions energy: -758.801 where: short stacking energy: -337.823 Base-Backbone interact. energy: 0.497 local terms energy: -356.572982 where: bonds (distance) C4'-P energy: -69.697 bonds (distance) P-C4' energy: -71.744 flat angles C4'-P-C4' energy: -63.700 flat angles P-C4'-P energy: -47.253 tors. eta vs tors. theta energy: -104.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1090.768212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.768212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.768212 (E_RNA) where: Base-Base interactions energy: -744.413 where: short stacking energy: -318.138 Base-Backbone interact. energy: -1.792 local terms energy: -344.563349 where: bonds (distance) C4'-P energy: -62.354 bonds (distance) P-C4' energy: -70.952 flat angles C4'-P-C4' energy: -71.847 flat angles P-C4'-P energy: -46.476 tors. eta vs tors. theta energy: -92.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1016.021664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.021664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.021664 (E_RNA) where: Base-Base interactions energy: -691.487 where: short stacking energy: -304.294 Base-Backbone interact. energy: -1.864 local terms energy: -322.670140 where: bonds (distance) C4'-P energy: -55.076 bonds (distance) P-C4' energy: -68.375 flat angles C4'-P-C4' energy: -67.501 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -91.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1012.006242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.006242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.006242 (E_RNA) where: Base-Base interactions energy: -703.738 where: short stacking energy: -287.404 Base-Backbone interact. energy: -0.275 local terms energy: -307.992900 where: bonds (distance) C4'-P energy: -57.347 bonds (distance) P-C4' energy: -60.026 flat angles C4'-P-C4' energy: -65.907 flat angles P-C4'-P energy: -41.556 tors. eta vs tors. theta energy: -83.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -921.548484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.548484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.548484 (E_RNA) where: Base-Base interactions energy: -617.934 where: short stacking energy: -290.289 Base-Backbone interact. energy: -0.916 local terms energy: -302.698831 where: bonds (distance) C4'-P energy: -57.531 bonds (distance) P-C4' energy: -61.721 flat angles C4'-P-C4' energy: -66.795 flat angles P-C4'-P energy: -43.240 tors. eta vs tors. theta energy: -73.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -759.418435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.418435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.418435 (E_RNA) where: Base-Base interactions energy: -488.850 where: short stacking energy: -227.437 Base-Backbone interact. energy: -2.125 local terms energy: -268.443818 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -61.391 flat angles C4'-P-C4' energy: -60.589 flat angles P-C4'-P energy: -44.664 tors. eta vs tors. theta energy: -59.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -673.969509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.969509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.969509 (E_RNA) where: Base-Base interactions energy: -420.680 where: short stacking energy: -202.178 Base-Backbone interact. energy: 0.802 local terms energy: -254.092009 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -56.074 flat angles C4'-P-C4' energy: -59.628 flat angles P-C4'-P energy: -43.398 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -603.706984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.706984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.706984 (E_RNA) where: Base-Base interactions energy: -358.275 where: short stacking energy: -167.254 Base-Backbone interact. energy: 0.930 local terms energy: -246.361697 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -52.215 flat angles C4'-P-C4' energy: -64.213 flat angles P-C4'-P energy: -37.056 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -428.397512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.397512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.397512 (E_RNA) where: Base-Base interactions energy: -227.675 where: short stacking energy: -108.037 Base-Backbone interact. energy: 4.192 local terms energy: -204.914450 where: bonds (distance) C4'-P energy: -50.782 bonds (distance) P-C4' energy: -58.484 flat angles C4'-P-C4' energy: -55.396 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -9.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -314.911034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.911034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.911034 (E_RNA) where: Base-Base interactions energy: -152.719 where: short stacking energy: -92.083 Base-Backbone interact. energy: 2.314 local terms energy: -164.506083 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -58.061 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: 4.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1108.261752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.261752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.261752 (E_RNA) where: Base-Base interactions energy: -766.855 where: short stacking energy: -332.621 Base-Backbone interact. energy: -1.930 local terms energy: -339.477220 where: bonds (distance) C4'-P energy: -57.112 bonds (distance) P-C4' energy: -65.875 flat angles C4'-P-C4' energy: -76.146 flat angles P-C4'-P energy: -40.430 tors. eta vs tors. theta energy: -99.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1074.041736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.041736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.041736 (E_RNA) where: Base-Base interactions energy: -764.638 where: short stacking energy: -316.686 Base-Backbone interact. energy: 6.212 local terms energy: -315.615097 where: bonds (distance) C4'-P energy: -60.953 bonds (distance) P-C4' energy: -66.149 flat angles C4'-P-C4' energy: -62.872 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -90.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1030.610801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.610801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.610801 (E_RNA) where: Base-Base interactions energy: -702.226 where: short stacking energy: -303.788 Base-Backbone interact. energy: 0.694 local terms energy: -329.078119 where: bonds (distance) C4'-P energy: -64.052 bonds (distance) P-C4' energy: -50.678 flat angles C4'-P-C4' energy: -76.631 flat angles P-C4'-P energy: -45.909 tors. eta vs tors. theta energy: -91.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1008.939565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.939565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.939565 (E_RNA) where: Base-Base interactions energy: -687.450 where: short stacking energy: -296.689 Base-Backbone interact. energy: 1.021 local terms energy: -322.510259 where: bonds (distance) C4'-P energy: -67.137 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -75.171 flat angles P-C4'-P energy: -49.369 tors. eta vs tors. theta energy: -84.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -925.556901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.556901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.556901 (E_RNA) where: Base-Base interactions energy: -623.816 where: short stacking energy: -290.348 Base-Backbone interact. energy: -1.535 local terms energy: -300.205988 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -61.513 flat angles C4'-P-C4' energy: -63.414 flat angles P-C4'-P energy: -46.697 tors. eta vs tors. theta energy: -83.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -815.663684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.663684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.663684 (E_RNA) where: Base-Base interactions energy: -524.099 where: short stacking energy: -219.295 Base-Backbone interact. energy: 2.063 local terms energy: -293.627825 where: bonds (distance) C4'-P energy: -65.156 bonds (distance) P-C4' energy: -58.483 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -56.790 tors. eta vs tors. theta energy: -59.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -686.914359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.914359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.914359 (E_RNA) where: Base-Base interactions energy: -426.110 where: short stacking energy: -198.173 Base-Backbone interact. energy: -1.866 local terms energy: -258.937644 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -64.008 flat angles P-C4'-P energy: -49.554 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -604.569335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.569335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.569335 (E_RNA) where: Base-Base interactions energy: -364.295 where: short stacking energy: -187.555 Base-Backbone interact. energy: 3.084 local terms energy: -243.358570 where: bonds (distance) C4'-P energy: -50.694 bonds (distance) P-C4' energy: -57.197 flat angles C4'-P-C4' energy: -56.273 flat angles P-C4'-P energy: -41.210 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -446.459918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.459918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.459918 (E_RNA) where: Base-Base interactions energy: -234.498 where: short stacking energy: -133.931 Base-Backbone interact. energy: -1.083 local terms energy: -210.879256 where: bonds (distance) C4'-P energy: -59.431 bonds (distance) P-C4' energy: -56.358 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -13.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -316.534460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.534460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.534460 (E_RNA) where: Base-Base interactions energy: -153.546 where: short stacking energy: -83.863 Base-Backbone interact. energy: -1.106 local terms energy: -161.882835 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -60.058 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: 6.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1086.723736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.723736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.723736 (E_RNA) where: Base-Base interactions energy: -750.158 where: short stacking energy: -314.043 Base-Backbone interact. energy: -1.353 local terms energy: -335.212683 where: bonds (distance) C4'-P energy: -63.714 bonds (distance) P-C4' energy: -64.575 flat angles C4'-P-C4' energy: -70.505 flat angles P-C4'-P energy: -47.845 tors. eta vs tors. theta energy: -88.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1109.208533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.208533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.208533 (E_RNA) where: Base-Base interactions energy: -763.266 where: short stacking energy: -337.160 Base-Backbone interact. energy: -1.165 local terms energy: -344.777852 where: bonds (distance) C4'-P energy: -60.151 bonds (distance) P-C4' energy: -66.507 flat angles C4'-P-C4' energy: -65.575 flat angles P-C4'-P energy: -49.064 tors. eta vs tors. theta energy: -103.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1038.793355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.793355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.793355 (E_RNA) where: Base-Base interactions energy: -702.119 where: short stacking energy: -296.137 Base-Backbone interact. energy: -0.474 local terms energy: -336.200623 where: bonds (distance) C4'-P energy: -59.006 bonds (distance) P-C4' energy: -62.776 flat angles C4'-P-C4' energy: -71.357 flat angles P-C4'-P energy: -47.212 tors. eta vs tors. theta energy: -95.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -999.854344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.854344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.854344 (E_RNA) where: Base-Base interactions energy: -693.740 where: short stacking energy: -290.859 Base-Backbone interact. energy: 0.426 local terms energy: -306.540308 where: bonds (distance) C4'-P energy: -59.772 bonds (distance) P-C4' energy: -56.411 flat angles C4'-P-C4' energy: -63.086 flat angles P-C4'-P energy: -43.854 tors. eta vs tors. theta energy: -83.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -953.390867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.390867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.390867 (E_RNA) where: Base-Base interactions energy: -627.924 where: short stacking energy: -291.778 Base-Backbone interact. energy: -1.412 local terms energy: -324.054884 where: bonds (distance) C4'-P energy: -69.238 bonds (distance) P-C4' energy: -64.387 flat angles C4'-P-C4' energy: -65.644 flat angles P-C4'-P energy: -48.501 tors. eta vs tors. theta energy: -76.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -818.322358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.322358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.322358 (E_RNA) where: Base-Base interactions energy: -527.144 where: short stacking energy: -243.722 Base-Backbone interact. energy: -0.117 local terms energy: -291.060770 where: bonds (distance) C4'-P energy: -52.945 bonds (distance) P-C4' energy: -63.178 flat angles C4'-P-C4' energy: -68.686 flat angles P-C4'-P energy: -39.092 tors. eta vs tors. theta energy: -67.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -731.950868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.950868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.950868 (E_RNA) where: Base-Base interactions energy: -448.665 where: short stacking energy: -222.971 Base-Backbone interact. energy: -0.347 local terms energy: -282.938653 where: bonds (distance) C4'-P energy: -68.155 bonds (distance) P-C4' energy: -49.460 flat angles C4'-P-C4' energy: -64.380 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -65.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -592.632754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.632754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.632754 (E_RNA) where: Base-Base interactions energy: -348.778 where: short stacking energy: -164.383 Base-Backbone interact. energy: -1.593 local terms energy: -242.261332 where: bonds (distance) C4'-P energy: -57.764 bonds (distance) P-C4' energy: -58.315 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -458.787097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.787097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.787097 (E_RNA) where: Base-Base interactions energy: -230.086 where: short stacking energy: -132.942 Base-Backbone interact. energy: -2.032 local terms energy: -226.669152 where: bonds (distance) C4'-P energy: -62.650 bonds (distance) P-C4' energy: -65.852 flat angles C4'-P-C4' energy: -49.550 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -18.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -350.870514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.870514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.870514 (E_RNA) where: Base-Base interactions energy: -178.865 where: short stacking energy: -95.780 Base-Backbone interact. energy: 0.692 local terms energy: -172.697106 where: bonds (distance) C4'-P energy: -50.714 bonds (distance) P-C4' energy: -49.356 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: 3.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1103.852535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.852535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.852535 (E_RNA) where: Base-Base interactions energy: -758.101 where: short stacking energy: -330.407 Base-Backbone interact. energy: 0.564 local terms energy: -346.315657 where: bonds (distance) C4'-P energy: -65.082 bonds (distance) P-C4' energy: -67.697 flat angles C4'-P-C4' energy: -70.696 flat angles P-C4'-P energy: -49.000 tors. eta vs tors. theta energy: -93.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1109.421287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.421287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.421287 (E_RNA) where: Base-Base interactions energy: -767.395 where: short stacking energy: -328.333 Base-Backbone interact. energy: -1.668 local terms energy: -340.358867 where: bonds (distance) C4'-P energy: -59.455 bonds (distance) P-C4' energy: -66.745 flat angles C4'-P-C4' energy: -72.527 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -106.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1028.045096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.045096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.045096 (E_RNA) where: Base-Base interactions energy: -710.885 where: short stacking energy: -308.599 Base-Backbone interact. energy: -0.300 local terms energy: -316.859766 where: bonds (distance) C4'-P energy: -55.946 bonds (distance) P-C4' energy: -60.232 flat angles C4'-P-C4' energy: -61.249 flat angles P-C4'-P energy: -47.085 tors. eta vs tors. theta energy: -92.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1019.170796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.170796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.170796 (E_RNA) where: Base-Base interactions energy: -702.855 where: short stacking energy: -306.866 Base-Backbone interact. energy: -2.762 local terms energy: -313.554000 where: bonds (distance) C4'-P energy: -56.159 bonds (distance) P-C4' energy: -63.758 flat angles C4'-P-C4' energy: -62.209 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -91.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -916.602396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.602396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.602396 (E_RNA) where: Base-Base interactions energy: -593.496 where: short stacking energy: -269.036 Base-Backbone interact. energy: -0.245 local terms energy: -322.861354 where: bonds (distance) C4'-P energy: -58.535 bonds (distance) P-C4' energy: -62.820 flat angles C4'-P-C4' energy: -73.392 flat angles P-C4'-P energy: -46.716 tors. eta vs tors. theta energy: -81.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -843.791245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.791245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.791245 (E_RNA) where: Base-Base interactions energy: -549.028 where: short stacking energy: -241.546 Base-Backbone interact. energy: -1.347 local terms energy: -293.416139 where: bonds (distance) C4'-P energy: -59.887 bonds (distance) P-C4' energy: -61.744 flat angles C4'-P-C4' energy: -70.197 flat angles P-C4'-P energy: -37.743 tors. eta vs tors. theta energy: -63.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -715.772713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.772713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.772713 (E_RNA) where: Base-Base interactions energy: -470.377 where: short stacking energy: -203.756 Base-Backbone interact. energy: 2.905 local terms energy: -248.300718 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -65.996 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -52.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -603.030654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.030654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.030654 (E_RNA) where: Base-Base interactions energy: -382.486 where: short stacking energy: -194.590 Base-Backbone interact. energy: 3.359 local terms energy: -223.903197 where: bonds (distance) C4'-P energy: -51.332 bonds (distance) P-C4' energy: -51.324 flat angles C4'-P-C4' energy: -56.601 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -453.115733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.115733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.115733 (E_RNA) where: Base-Base interactions energy: -256.507 where: short stacking energy: -129.887 Base-Backbone interact. energy: -0.529 local terms energy: -196.079367 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -60.648 flat angles C4'-P-C4' energy: -53.323 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -12.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -371.441933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.441933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.441933 (E_RNA) where: Base-Base interactions energy: -180.038 where: short stacking energy: -89.425 Base-Backbone interact. energy: -0.249 local terms energy: -191.155202 where: bonds (distance) C4'-P energy: -52.851 bonds (distance) P-C4' energy: -55.754 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -41.535 tors. eta vs tors. theta energy: 7.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1118.661192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.661192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.661192 (E_RNA) where: Base-Base interactions energy: -754.122 where: short stacking energy: -353.475 Base-Backbone interact. energy: 2.601 local terms energy: -367.140142 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -68.072 flat angles C4'-P-C4' energy: -73.666 flat angles P-C4'-P energy: -56.071 tors. eta vs tors. theta energy: -115.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1087.116795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.116795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.116795 (E_RNA) where: Base-Base interactions energy: -756.869 where: short stacking energy: -328.481 Base-Backbone interact. energy: -1.193 local terms energy: -329.055439 where: bonds (distance) C4'-P energy: -58.520 bonds (distance) P-C4' energy: -61.620 flat angles C4'-P-C4' energy: -73.605 flat angles P-C4'-P energy: -41.559 tors. eta vs tors. theta energy: -93.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1049.254302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.254302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.254302 (E_RNA) where: Base-Base interactions energy: -724.009 where: short stacking energy: -302.368 Base-Backbone interact. energy: 1.711 local terms energy: -326.955973 where: bonds (distance) C4'-P energy: -59.974 bonds (distance) P-C4' energy: -64.442 flat angles C4'-P-C4' energy: -59.741 flat angles P-C4'-P energy: -48.175 tors. eta vs tors. theta energy: -94.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1005.610895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.610895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.610895 (E_RNA) where: Base-Base interactions energy: -677.147 where: short stacking energy: -280.861 Base-Backbone interact. energy: -0.733 local terms energy: -327.730580 where: bonds (distance) C4'-P energy: -64.523 bonds (distance) P-C4' energy: -65.778 flat angles C4'-P-C4' energy: -65.091 flat angles P-C4'-P energy: -42.620 tors. eta vs tors. theta energy: -89.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -916.562697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.562697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.562697 (E_RNA) where: Base-Base interactions energy: -614.781 where: short stacking energy: -274.858 Base-Backbone interact. energy: -0.771 local terms energy: -301.011566 where: bonds (distance) C4'-P energy: -55.682 bonds (distance) P-C4' energy: -60.765 flat angles C4'-P-C4' energy: -66.927 flat angles P-C4'-P energy: -43.241 tors. eta vs tors. theta energy: -74.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -855.575293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.575293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.575293 (E_RNA) where: Base-Base interactions energy: -568.001 where: short stacking energy: -240.275 Base-Backbone interact. energy: 3.469 local terms energy: -291.043722 where: bonds (distance) C4'-P energy: -61.912 bonds (distance) P-C4' energy: -58.339 flat angles C4'-P-C4' energy: -67.137 flat angles P-C4'-P energy: -42.052 tors. eta vs tors. theta energy: -61.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -739.117199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.117199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.117199 (E_RNA) where: Base-Base interactions energy: -501.390 where: short stacking energy: -235.271 Base-Backbone interact. energy: -0.126 local terms energy: -237.601283 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -59.539 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -60.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -540.690981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.690981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.690981 (E_RNA) where: Base-Base interactions energy: -320.564 where: short stacking energy: -161.925 Base-Backbone interact. energy: -0.855 local terms energy: -219.272310 where: bonds (distance) C4'-P energy: -58.830 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -57.205 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -439.994648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.994648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.994648 (E_RNA) where: Base-Base interactions energy: -236.862 where: short stacking energy: -147.131 Base-Backbone interact. energy: 0.230 local terms energy: -203.362263 where: bonds (distance) C4'-P energy: -51.822 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -52.430 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -15.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -394.417981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.417981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.417981 (E_RNA) where: Base-Base interactions energy: -198.066 where: short stacking energy: -119.350 Base-Backbone interact. energy: -1.057 local terms energy: -195.295645 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -22.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1099.907114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.907114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.907114 (E_RNA) where: Base-Base interactions energy: -738.662 where: short stacking energy: -343.939 Base-Backbone interact. energy: -1.959 local terms energy: -359.286340 where: bonds (distance) C4'-P energy: -69.278 bonds (distance) P-C4' energy: -69.004 flat angles C4'-P-C4' energy: -68.968 flat angles P-C4'-P energy: -43.426 tors. eta vs tors. theta energy: -108.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1079.119967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.119967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.119967 (E_RNA) where: Base-Base interactions energy: -755.796 where: short stacking energy: -324.989 Base-Backbone interact. energy: 0.520 local terms energy: -323.843359 where: bonds (distance) C4'-P energy: -52.541 bonds (distance) P-C4' energy: -72.528 flat angles C4'-P-C4' energy: -62.981 flat angles P-C4'-P energy: -45.679 tors. eta vs tors. theta energy: -90.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1053.754273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.754273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.754273 (E_RNA) where: Base-Base interactions energy: -722.131 where: short stacking energy: -314.147 Base-Backbone interact. energy: 1.178 local terms energy: -332.801147 where: bonds (distance) C4'-P energy: -61.794 bonds (distance) P-C4' energy: -61.060 flat angles C4'-P-C4' energy: -69.586 flat angles P-C4'-P energy: -47.819 tors. eta vs tors. theta energy: -92.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -968.976311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.976311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.976311 (E_RNA) where: Base-Base interactions energy: -679.110 where: short stacking energy: -290.901 Base-Backbone interact. energy: -0.317 local terms energy: -289.548810 where: bonds (distance) C4'-P energy: -51.272 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -70.386 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -81.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -946.702897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.702897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.702897 (E_RNA) where: Base-Base interactions energy: -649.459 where: short stacking energy: -277.819 Base-Backbone interact. energy: -1.510 local terms energy: -295.733672 where: bonds (distance) C4'-P energy: -57.296 bonds (distance) P-C4' energy: -54.050 flat angles C4'-P-C4' energy: -65.172 flat angles P-C4'-P energy: -43.807 tors. eta vs tors. theta energy: -75.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -891.494382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.494382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.494382 (E_RNA) where: Base-Base interactions energy: -594.741 where: short stacking energy: -269.227 Base-Backbone interact. energy: -0.413 local terms energy: -296.341218 where: bonds (distance) C4'-P energy: -51.015 bonds (distance) P-C4' energy: -58.136 flat angles C4'-P-C4' energy: -64.572 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -86.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -750.090141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.090141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.090141 (E_RNA) where: Base-Base interactions energy: -495.356 where: short stacking energy: -237.568 Base-Backbone interact. energy: 0.677 local terms energy: -255.410533 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -53.685 flat angles C4'-P-C4' energy: -59.755 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -63.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -530.014927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.014927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.014927 (E_RNA) where: Base-Base interactions energy: -331.131 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.867 local terms energy: -198.016056 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -59.132 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -22.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -437.959667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.959667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.959667 (E_RNA) where: Base-Base interactions energy: -236.350 where: short stacking energy: -127.768 Base-Backbone interact. energy: -0.296 local terms energy: -201.313834 where: bonds (distance) C4'-P energy: -61.562 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -42.617 tors. eta vs tors. theta energy: -16.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -392.214615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.214615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.214615 (E_RNA) where: Base-Base interactions energy: -212.300 where: short stacking energy: -99.285 Base-Backbone interact. energy: 3.498 local terms energy: -183.412386 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -65.886 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -0.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1087.360281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.360281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.360281 (E_RNA) where: Base-Base interactions energy: -753.705 where: short stacking energy: -328.523 Base-Backbone interact. energy: -2.355 local terms energy: -331.299421 where: bonds (distance) C4'-P energy: -64.304 bonds (distance) P-C4' energy: -60.598 flat angles C4'-P-C4' energy: -72.185 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -93.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1085.762069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.762069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.762069 (E_RNA) where: Base-Base interactions energy: -734.922 where: short stacking energy: -324.887 Base-Backbone interact. energy: -1.407 local terms energy: -349.433434 where: bonds (distance) C4'-P energy: -71.537 bonds (distance) P-C4' energy: -65.974 flat angles C4'-P-C4' energy: -65.182 flat angles P-C4'-P energy: -47.335 tors. eta vs tors. theta energy: -99.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1032.460304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.460304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.460304 (E_RNA) where: Base-Base interactions energy: -718.272 where: short stacking energy: -321.041 Base-Backbone interact. energy: 1.446 local terms energy: -315.634720 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -60.627 flat angles C4'-P-C4' energy: -67.714 flat angles P-C4'-P energy: -45.077 tors. eta vs tors. theta energy: -94.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1002.427957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.427957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.427957 (E_RNA) where: Base-Base interactions energy: -681.349 where: short stacking energy: -286.697 Base-Backbone interact. energy: -1.269 local terms energy: -319.809731 where: bonds (distance) C4'-P energy: -60.385 bonds (distance) P-C4' energy: -63.420 flat angles C4'-P-C4' energy: -67.599 flat angles P-C4'-P energy: -47.506 tors. eta vs tors. theta energy: -80.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -919.695289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.695289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.695289 (E_RNA) where: Base-Base interactions energy: -614.022 where: short stacking energy: -268.235 Base-Backbone interact. energy: 0.022 local terms energy: -305.695468 where: bonds (distance) C4'-P energy: -58.138 bonds (distance) P-C4' energy: -59.270 flat angles C4'-P-C4' energy: -61.761 flat angles P-C4'-P energy: -43.822 tors. eta vs tors. theta energy: -82.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -913.992291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.992291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.992291 (E_RNA) where: Base-Base interactions energy: -602.402 where: short stacking energy: -256.621 Base-Backbone interact. energy: -0.729 local terms energy: -310.861972 where: bonds (distance) C4'-P energy: -60.387 bonds (distance) P-C4' energy: -57.653 flat angles C4'-P-C4' energy: -70.891 flat angles P-C4'-P energy: -43.762 tors. eta vs tors. theta energy: -78.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -737.185178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.185178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.185178 (E_RNA) where: Base-Base interactions energy: -465.121 where: short stacking energy: -208.617 Base-Backbone interact. energy: -0.932 local terms energy: -271.132636 where: bonds (distance) C4'-P energy: -55.296 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -64.140 flat angles P-C4'-P energy: -42.761 tors. eta vs tors. theta energy: -55.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -589.542417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.542417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.542417 (E_RNA) where: Base-Base interactions energy: -357.241 where: short stacking energy: -174.351 Base-Backbone interact. energy: -0.571 local terms energy: -231.731221 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -55.945 flat angles C4'-P-C4' energy: -51.299 flat angles P-C4'-P energy: -39.597 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -393.199313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.199313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.199313 (E_RNA) where: Base-Base interactions energy: -205.230 where: short stacking energy: -119.880 Base-Backbone interact. energy: -1.333 local terms energy: -186.637285 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -61.864 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -10.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -408.913688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.913688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.913688 (E_RNA) where: Base-Base interactions energy: -203.770 where: short stacking energy: -127.418 Base-Backbone interact. energy: -0.422 local terms energy: -204.722207 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -61.157 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -17.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1113.173249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.173249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.173249 (E_RNA) where: Base-Base interactions energy: -783.895 where: short stacking energy: -330.894 Base-Backbone interact. energy: 0.428 local terms energy: -329.707166 where: bonds (distance) C4'-P energy: -60.100 bonds (distance) P-C4' energy: -68.221 flat angles C4'-P-C4' energy: -68.963 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -97.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1066.383273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.383273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.383273 (E_RNA) where: Base-Base interactions energy: -721.798 where: short stacking energy: -314.578 Base-Backbone interact. energy: -1.891 local terms energy: -342.694859 where: bonds (distance) C4'-P energy: -60.517 bonds (distance) P-C4' energy: -64.875 flat angles C4'-P-C4' energy: -73.161 flat angles P-C4'-P energy: -50.151 tors. eta vs tors. theta energy: -93.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1084.848510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.848510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.848510 (E_RNA) where: Base-Base interactions energy: -732.982 where: short stacking energy: -325.868 Base-Backbone interact. energy: -1.548 local terms energy: -350.318496 where: bonds (distance) C4'-P energy: -67.333 bonds (distance) P-C4' energy: -58.418 flat angles C4'-P-C4' energy: -75.652 flat angles P-C4'-P energy: -45.437 tors. eta vs tors. theta energy: -103.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1012.587450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.587450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.587450 (E_RNA) where: Base-Base interactions energy: -711.225 where: short stacking energy: -281.818 Base-Backbone interact. energy: -1.427 local terms energy: -299.934973 where: bonds (distance) C4'-P energy: -52.079 bonds (distance) P-C4' energy: -61.609 flat angles C4'-P-C4' energy: -63.178 flat angles P-C4'-P energy: -39.328 tors. eta vs tors. theta energy: -83.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -908.165763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.165763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.165763 (E_RNA) where: Base-Base interactions energy: -615.364 where: short stacking energy: -268.864 Base-Backbone interact. energy: 1.145 local terms energy: -293.946056 where: bonds (distance) C4'-P energy: -53.960 bonds (distance) P-C4' energy: -59.886 flat angles C4'-P-C4' energy: -58.488 flat angles P-C4'-P energy: -40.996 tors. eta vs tors. theta energy: -80.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -917.119453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.119453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.119453 (E_RNA) where: Base-Base interactions energy: -613.953 where: short stacking energy: -289.244 Base-Backbone interact. energy: -0.374 local terms energy: -302.792034 where: bonds (distance) C4'-P energy: -56.595 bonds (distance) P-C4' energy: -58.446 flat angles C4'-P-C4' energy: -65.997 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -92.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -768.452011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.452011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.452011 (E_RNA) where: Base-Base interactions energy: -482.724 where: short stacking energy: -221.282 Base-Backbone interact. energy: -0.930 local terms energy: -284.798576 where: bonds (distance) C4'-P energy: -57.732 bonds (distance) P-C4' energy: -59.267 flat angles C4'-P-C4' energy: -56.657 flat angles P-C4'-P energy: -49.112 tors. eta vs tors. theta energy: -62.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -600.804988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.804988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.804988 (E_RNA) where: Base-Base interactions energy: -368.116 where: short stacking energy: -177.194 Base-Backbone interact. energy: -0.675 local terms energy: -232.014653 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -61.356 flat angles C4'-P-C4' energy: -61.407 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -28.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -417.623639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.623639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.623639 (E_RNA) where: Base-Base interactions energy: -236.271 where: short stacking energy: -120.193 Base-Backbone interact. energy: -0.013 local terms energy: -181.339174 where: bonds (distance) C4'-P energy: -53.783 bonds (distance) P-C4' energy: -56.140 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -2.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -417.126204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.126204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.126204 (E_RNA) where: Base-Base interactions energy: -228.471 where: short stacking energy: -107.918 Base-Backbone interact. energy: 0.455 local terms energy: -189.109889 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -47.168 flat angles C4'-P-C4' energy: -69.318 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1109.759065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.759065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.759065 (E_RNA) where: Base-Base interactions energy: -777.932 where: short stacking energy: -312.206 Base-Backbone interact. energy: -0.444 local terms energy: -331.383238 where: bonds (distance) C4'-P energy: -59.826 bonds (distance) P-C4' energy: -66.070 flat angles C4'-P-C4' energy: -73.538 flat angles P-C4'-P energy: -48.044 tors. eta vs tors. theta energy: -83.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1069.708898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.708898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.708898 (E_RNA) where: Base-Base interactions energy: -727.767 where: short stacking energy: -314.994 Base-Backbone interact. energy: -1.515 local terms energy: -340.427293 where: bonds (distance) C4'-P energy: -59.061 bonds (distance) P-C4' energy: -67.810 flat angles C4'-P-C4' energy: -73.047 flat angles P-C4'-P energy: -47.760 tors. eta vs tors. theta energy: -92.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1081.677226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.677226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.677226 (E_RNA) where: Base-Base interactions energy: -726.868 where: short stacking energy: -334.605 Base-Backbone interact. energy: -1.524 local terms energy: -353.284699 where: bonds (distance) C4'-P energy: -60.525 bonds (distance) P-C4' energy: -63.576 flat angles C4'-P-C4' energy: -69.300 flat angles P-C4'-P energy: -49.227 tors. eta vs tors. theta energy: -110.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1013.692937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.692937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.692937 (E_RNA) where: Base-Base interactions energy: -694.953 where: short stacking energy: -297.307 Base-Backbone interact. energy: -0.954 local terms energy: -317.785151 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -68.493 flat angles C4'-P-C4' energy: -67.739 flat angles P-C4'-P energy: -46.088 tors. eta vs tors. theta energy: -86.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -917.725393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.725393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.725393 (E_RNA) where: Base-Base interactions energy: -604.515 where: short stacking energy: -252.692 Base-Backbone interact. energy: -2.798 local terms energy: -310.412852 where: bonds (distance) C4'-P energy: -63.869 bonds (distance) P-C4' energy: -52.605 flat angles C4'-P-C4' energy: -66.922 flat angles P-C4'-P energy: -56.497 tors. eta vs tors. theta energy: -70.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -882.947005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.947005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.947005 (E_RNA) where: Base-Base interactions energy: -590.054 where: short stacking energy: -260.822 Base-Backbone interact. energy: -0.314 local terms energy: -292.579434 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -66.467 flat angles C4'-P-C4' energy: -68.485 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -75.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -727.330187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.330187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.330187 (E_RNA) where: Base-Base interactions energy: -465.484 where: short stacking energy: -239.802 Base-Backbone interact. energy: -1.592 local terms energy: -260.254585 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -59.747 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -66.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -603.387802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.387802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.387802 (E_RNA) where: Base-Base interactions energy: -356.875 where: short stacking energy: -170.181 Base-Backbone interact. energy: -0.924 local terms energy: -245.588095 where: bonds (distance) C4'-P energy: -54.610 bonds (distance) P-C4' energy: -50.423 flat angles C4'-P-C4' energy: -56.209 flat angles P-C4'-P energy: -43.329 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -428.721564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.721564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.721564 (E_RNA) where: Base-Base interactions energy: -218.432 where: short stacking energy: -132.353 Base-Backbone interact. energy: 1.467 local terms energy: -211.757011 where: bonds (distance) C4'-P energy: -54.292 bonds (distance) P-C4' energy: -51.529 flat angles C4'-P-C4' energy: -58.895 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -18.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -378.626274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.626274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.626274 (E_RNA) where: Base-Base interactions energy: -211.358 where: short stacking energy: -109.280 Base-Backbone interact. energy: -2.075 local terms energy: -165.192755 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: 0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1112.939377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.939377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.939377 (E_RNA) where: Base-Base interactions energy: -782.128 where: short stacking energy: -324.967 Base-Backbone interact. energy: -1.303 local terms energy: -329.508568 where: bonds (distance) C4'-P energy: -63.732 bonds (distance) P-C4' energy: -64.559 flat angles C4'-P-C4' energy: -68.131 flat angles P-C4'-P energy: -41.666 tors. eta vs tors. theta energy: -91.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1088.631426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.631426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.631426 (E_RNA) where: Base-Base interactions energy: -749.173 where: short stacking energy: -335.531 Base-Backbone interact. energy: 0.655 local terms energy: -340.113689 where: bonds (distance) C4'-P energy: -60.554 bonds (distance) P-C4' energy: -57.671 flat angles C4'-P-C4' energy: -64.686 flat angles P-C4'-P energy: -55.790 tors. eta vs tors. theta energy: -101.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1036.304329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.304329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.304329 (E_RNA) where: Base-Base interactions energy: -705.144 where: short stacking energy: -304.480 Base-Backbone interact. energy: -1.341 local terms energy: -329.819865 where: bonds (distance) C4'-P energy: -54.682 bonds (distance) P-C4' energy: -70.642 flat angles C4'-P-C4' energy: -70.657 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -94.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1015.288490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.288490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.288490 (E_RNA) where: Base-Base interactions energy: -718.184 where: short stacking energy: -298.316 Base-Backbone interact. energy: 0.437 local terms energy: -297.540815 where: bonds (distance) C4'-P energy: -50.336 bonds (distance) P-C4' energy: -60.399 flat angles C4'-P-C4' energy: -60.979 flat angles P-C4'-P energy: -44.176 tors. eta vs tors. theta energy: -81.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -943.546190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.546190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.546190 (E_RNA) where: Base-Base interactions energy: -630.884 where: short stacking energy: -265.301 Base-Backbone interact. energy: -0.911 local terms energy: -311.750938 where: bonds (distance) C4'-P energy: -64.195 bonds (distance) P-C4' energy: -67.561 flat angles C4'-P-C4' energy: -67.700 flat angles P-C4'-P energy: -37.866 tors. eta vs tors. theta energy: -74.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -852.644721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.644721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.644721 (E_RNA) where: Base-Base interactions energy: -572.283 where: short stacking energy: -263.935 Base-Backbone interact. energy: -2.074 local terms energy: -278.287646 where: bonds (distance) C4'-P energy: -62.390 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -52.970 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -77.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -740.392891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.392891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.392891 (E_RNA) where: Base-Base interactions energy: -476.138 where: short stacking energy: -225.110 Base-Backbone interact. energy: -2.657 local terms energy: -261.597605 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -59.329 flat angles C4'-P-C4' energy: -66.449 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -64.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -612.755847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.755847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.755847 (E_RNA) where: Base-Base interactions energy: -370.346 where: short stacking energy: -162.288 Base-Backbone interact. energy: 2.327 local terms energy: -244.736436 where: bonds (distance) C4'-P energy: -64.818 bonds (distance) P-C4' energy: -66.512 flat angles C4'-P-C4' energy: -56.829 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -421.797367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.797367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.797367 (E_RNA) where: Base-Base interactions energy: -212.236 where: short stacking energy: -116.366 Base-Backbone interact. energy: 0.651 local terms energy: -210.213132 where: bonds (distance) C4'-P energy: -60.462 bonds (distance) P-C4' energy: -60.313 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -10.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -408.118759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.118759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.118759 (E_RNA) where: Base-Base interactions energy: -223.229 where: short stacking energy: -121.432 Base-Backbone interact. energy: 2.973 local terms energy: -187.863529 where: bonds (distance) C4'-P energy: -55.526 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -12.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)